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

• ChemBase ID: 654361
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: C(=O)(C1CN(Cc2cnccc2)CCC1)Nc1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C25H27N3O2/c1-30-24-8-2-6-21(15-24)20-9-11-23(12-10-20)27-25(29)22-7-4-14-28(18-22)17-19-5-3-13-26-16-19/h2-3,5-6,8-13,15-16,22H,4,7,14,17-18H2,1H3,(H,27,29)
• InChIKey: GULNESRGPGIJLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-methoxyphenyl)phenyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(3-methoxyphenyl)phenyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-(3'-methoxy-4-biphenylyl)-1-(3-pyridinylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.922807
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9988593
• LogD (pH = 7.4): 2.7551975
• Log P: 3.8498442
• Molar Refractivity: 120.5484 cm^3
• Polarizability: 47.418915 Å^3
• Polar Surface Area: 54.46 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: 4.15
• LOG S: -4.58
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5