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

• ChemBase编号: 835573
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: c1(c(C(=O)NC2CCCCCC2)ccc(n1)c1cc(ccc1)C)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(ccc1C(=O)NC1CCCCCC1)c1cccc(c1)C
• InChI: InChI=1S/C25H33N3O2/c1-18-7-6-8-19(17-18)23-12-11-22(24(27-23)28-15-13-21(29)14-16-28)25(30)26-20-9-4-2-3-5-10-20/h6-8,11-12,17,20-21,29H,2-5,9-10,13-16H2,1H3,(H,26,30)
• InChIKey: VWTPNAQAWXOZGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.367138
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.5904293
• LogD (pH = 7.4): 4.6401143
• Log P: 4.640787
• 摩尔折射率: 121.7632 cm^3
• 极化性: 47.394375 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.5
• LOG S: -7.09
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4