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4-Piperidineacetic acid, 1-[[4-(4-piperidinyl)-1-piperazinyl]acetyl]-,methyl ester, trihydrochloride structure
4-Piperidineacetic acid, 1-[[4-(4-piperidinyl)-1-piperazinyl]acetyl]-,methyl ester, trihydrochloride structure

4-Piperidineacetic acid, 1-[[4-(4-piperidinyl)-1-piperazinyl]acetyl]-,methyl ester, trihydrochloride

Iupac Name:2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
CAS No.:1515856-92-4
Molecular Weight:366.34
1. Names and Identifiers
1.1 Name
4-Piperidineacetic acid, 1-[[4-(4-piperidinyl)-1-piperazinyl]acetyl]-,methyl ester, trihydrochloride
1.2 CAS No.
1515856-92-4
1.3 CID
72736173
1.4 Molecular Formula
C18H26N4O4?2CLH (isomer)
1.5 Inchi
InChI=1S/C18H17F3N2O3/c19-18(20,21)12-4-5-16(15(9-12)17(24)25)23-8-6-14(10-23)26-11-13-3-1-2-7-22-13/h1-5,7,9,14H,6,8,10-11H2,(H,24,25)/t14-/m0/s1
1.6 InChkey
NBGRERFNOKZQLO-AWEZNQCLSA-N
1.7 Canonical Smiles
C1CN(CC1OCC2=CC=CC=N2)C3=C(C=C(C=C3)C(F)(F)F)C(=O)O
1.8 Isomers Smiles
C1CN(C[C@H]1OCC2=CC=CC=N2)C3=C(C=C(C=C3)C(F)(F)F)C(=O)O
2. Computational chemical data
  • Molecular Weight:366.34g/mol
  • Molecular Formula:C18H26N4O4?2CLH
  • Compound Is Canonicalized:True
  • Exact Mass:366.119
  • Monoisotopic Mass:366.119
  • Complexity:489
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:62.7A^2
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7MYAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHwAACAAADBzhnhY8yJMIFgCo AzT3TASCgCA1AiAI2CE4bNgKJvrAtZmHcYhmwAHY+ceYyGCOCAACAAACAAAQAAQAAAQAAAAAAAAA AA==
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