3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid

• ChemBase ID: 595893
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: C1(C(=O)O)(CN(Cc2cnccc2)CCC1)CCc1ccccc1
• Canonical SMILES: OC(=O)C1(CCCN(C1)Cc1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C20H24N2O2/c23-19(24)20(11-9-17-6-2-1-3-7-17)10-5-13-22(16-20)15-18-8-4-12-21-14-18/h1-4,6-8,12,14H,5,9-11,13,15-16H2,(H,23,24)
• InChIKey: MUVKIKKENNRSKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid
• Synonyms: 3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5737789
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.77124405
• LogD (pH = 7.4): 0.7706477
• Log P: 0.77406126
• Molar Refractivity: 94.4697 cm^3
• Polarizability: 36.907005 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -4.86
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6