4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]-N-(2-phenylphenyl)piperidine-1-carboxamide

• ChemBase ID: 542858
• Molecular Formular: C27H30N2O3
• Molecular Mass: 430.5387
• Monoisotopic Mass: 430.22564283
• SMILES: C(=O)(N1CCC(Cc2cc(OC)ccc2)(CC1)CO)Nc1c(c2ccccc2)cccc1
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCN(CC1)C(=O)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C27H30N2O3/c1-32-23-11-7-8-21(18-23)19-27(20-30)14-16-29(17-15-27)26(31)28-25-13-6-5-12-24(25)22-9-3-2-4-10-22/h2-13,18,30H,14-17,19-20H2,1H3,(H,28,31)
• InChIKey: RPNXUCNCYJZHOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]-N-(2-phenylphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]-N-(2-phenylphenyl)piperidine-1-carboxamide
• Synonyms: N-2-biphenylyl-4-(hydroxymethyl)-4-(3-methoxybenzyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.781498
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.5493507
• LogD (pH = 7.4): 4.549349
• Log P: 4.5493507
• Molar Refractivity: 128.6269 cm^3
• Polarizability: 50.30006 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.13
• LOG S: -5.44
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5