2-(1-benzylpiperidin-4-yl)acetic acid

• ChemBase ID: 307698
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: N1(Cc2ccccc2)CCC(CC(=O)O)CC1
• Canonical SMILES: OC(=O)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C14H19NO2/c16-14(17)10-12-6-8-15(9-7-12)11-13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H,16,17)
• InChIKey: GVMWYGJXPBMXEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzylpiperidin-4-yl)acetic acid
• IUPAC Traditional name: (1-benzylpiperidin-4-yl)acetic acid
• Synonyms: (1-benzyl-4-piperidinyl)acetic acid

Database IDs

• CAS Number: 130927-83-2
• MDL Number: MFCD02091396

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.569209
• LogD (pH = 7.4): -0.5575297
• Log P: -0.5541222
• Molar Refractivity: 67.5577 cm^3
• Polarizability: 26.364883 Å^3
• Polar Surface Area: 40.54 Å^2