N-[2-(3-methoxyphenyl)phenyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 850490
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(Cc2ncccc2)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C25H27N3O2/c1-30-22-9-6-7-20(17-22)23-10-2-3-11-24(23)27-25(29)19-12-15-28(16-13-19)18-21-8-4-5-14-26-21/h2-11,14,17,19H,12-13,15-16,18H2,1H3,(H,27,29)
• InChIKey: XSMAHDFRGKZOCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-methoxyphenyl)phenyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[2-(3-methoxyphenyl)phenyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: N-(3'-methoxy-2-biphenylyl)-1-(2-pyridinylmethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.356534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7808735
• LogD (pH = 7.4): 3.4192183
• Log P: 3.7754087
• Molar Refractivity: 120.1802 cm^3
• Polarizability: 47.42336 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: 2.32
• LOG S: -4.47
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5