3-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid

• ChemBase ID: 358033
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: C1(C(=O)O)(CN(Cc2ccncc2)CCC1)CCCc1ccccc1
• Canonical SMILES: OC(=O)C1(CCCN(C1)Cc1ccncc1)CCCc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c24-20(25)21(11-4-8-18-6-2-1-3-7-18)12-5-15-23(17-21)16-19-9-13-22-14-10-19/h1-3,6-7,9-10,13-14H,4-5,8,11-12,15-17H2,(H,24,25)
• InChIKey: JAYZPFZBNBLMRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
• Synonyms: 3-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8082628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2124851
• LogD (pH = 7.4): 1.2163093
• Log P: 1.218374
• Molar Refractivity: 99.0707 cm^3
• Polarizability: 38.673946 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.4
• LOG S: -5.34
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 7