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

• ChemBase编号: 614241
• 分子式: C27H31N3O2
• 平均质量: 429.55394
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxypiperidin-1-yl)-6-(3-methylphenyl)-N-(2-phenylpropyl)pyridine-3-carboxamide
• IUPAC传统名: 2-(4-hydroxypiperidin-1-yl)-6-(3-methylphenyl)-N-(2-phenylpropyl)pyridine-3-carboxamide
• 别名: 2-(4-hydroxy-1-piperidinyl)-6-(3-methylphenyl)-N-(2-phenylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.27076
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.7245917
• LogD (pH = 7.4): 4.7743807
• Log P: 4.775055
• 摩尔折射率: 129.9872 cm^3
• 极化性: 50.37162 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.41
• LOG S: -7.57
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6