1-(3-hydroxypropyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 650862
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: C(=O)(C1CN(CCCO)CCC1)Nc1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: OCCCN1CCCC(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)OC
• InChI: InChI=1S/C22H28N2O3/c1-27-21-7-2-5-18(15-21)17-8-10-20(11-9-17)23-22(26)19-6-3-12-24(16-19)13-4-14-25/h2,5,7-11,15,19,25H,3-4,6,12-14,16H2,1H3,(H,23,26)
• InChIKey: WDRVAGARVKVWQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxypropyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(3-hydroxypropyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(3-hydroxypropyl)-N-(3'-methoxybiphenyl-4-yl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.918608
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.56830025
• LogD (pH = 7.4): 0.9325621
• Log P: 2.7129014
• Molar Refractivity: 109.2504 cm^3
• Polarizability: 42.998985 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.08
• LOG S: -3.66
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7