N-(3,4-dimethoxyphenyl)-1-[2-(2-methylphenyl)benzoyl]piperidin-3-amine

• ChemBase ID: 465105
• Molecular Formular: C27H30N2O3
• Molecular Mass: 430.5387
• Monoisotopic Mass: 430.22564283
• SMILES: C(=O)(N1CC(Nc2cc(c(cc2)OC)OC)CCC1)c1c(c2c(C)cccc2)cccc1
• Canonical SMILES: COc1ccc(cc1OC)NC1CCCN(C1)C(=O)c1ccccc1c1ccccc1C
• InChI: InChI=1S/C27H30N2O3/c1-19-9-4-5-11-22(19)23-12-6-7-13-24(23)27(30)29-16-8-10-21(18-29)28-20-14-15-25(31-2)26(17-20)32-3/h4-7,9,11-15,17,21,28H,8,10,16,18H2,1-3H3
• InChIKey: HVCDYSILELKUEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethoxyphenyl)-1-[2-(2-methylphenyl)benzoyl]piperidin-3-amine
• IUPAC Traditional name: N-(3,4-dimethoxyphenyl)-1-[2-(2-methylphenyl)benzoyl]piperidin-3-amine
• Synonyms: N-(3,4-dimethoxyphenyl)-1-[(2'-methyl-2-biphenylyl)carbonyl]-3-piperidinamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 4.88
• LOG S: -5.76

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6731524
• LogD (pH = 7.4): 4.8537374
• Log P: 4.856606
• Molar Refractivity: 129.5276 cm^3
• Polarizability: 50.15348 Å^3
• Polar Surface Area: 50.8 Å^2