2-(4-hydroxypiperidin-1-yl)-6-(3-methylphenyl)-N-(2-phenylpropyl)pyridine-3-carboxamide

• ChemBase ID: 614241
• Molecular Formular: C27H31N3O2
• Molecular Mass: 429.55394
• Monoisotopic Mass: 429.24162725
• SMILES: c1(c(C(=O)NCC(c2ccccc2)C)ccc(n1)c1cc(ccc1)C)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(ccc1C(=O)NCC(c1ccccc1)C)c1cccc(c1)C
• InChI: InChI=1S/C27H31N3O2/c1-19-7-6-10-22(17-19)25-12-11-24(26(29-25)30-15-13-23(31)14-16-30)27(32)28-18-20(2)21-8-4-3-5-9-21/h3-12,17,20,23,31H,13-16,18H2,1-2H3,(H,28,32)
• InChIKey: GWGJENFBUXHUEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxypiperidin-1-yl)-6-(3-methylphenyl)-N-(2-phenylpropyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-(4-hydroxypiperidin-1-yl)-6-(3-methylphenyl)-N-(2-phenylpropyl)pyridine-3-carboxamide
• Synonyms: 2-(4-hydroxy-1-piperidinyl)-6-(3-methylphenyl)-N-(2-phenylpropyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.27076
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.7245917
• LogD (pH = 7.4): 4.7743807
• Log P: 4.775055
• Molar Refractivity: 129.9872 cm^3
• Polarizability: 50.37162 Å^3
• Polar Surface Area: 65.46 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: 5.41
• LOG S: -7.57
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6