1-[2-(dimethylamino)-6-(2-methylphenyl)pyridine-3-carbonyl]-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 735906
• 分子式: C26H35N5O2
• 平均质量: 449.5884
• 单一同位素质量: 449.27907539
• SMILES: c1(c(nc(c2c(C)cccc2)cc1)N(C)C)C(=O)N1CCC(N2CCCCC2)(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1(CCN(CC1)C(=O)c1ccc(nc1N(C)C)c1ccccc1C)N1CCCCC1
• InChI: InChI=1S/C26H35N5O2/c1-19-9-5-6-10-20(19)22-12-11-21(23(28-22)29(2)3)24(32)30-17-13-26(14-18-30,25(27)33)31-15-7-4-8-16-31/h5-6,9-12H,4,7-8,13-18H2,1-3H3,(H2,27,33)
• InChIKey: VKUHRKSYRJRXTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-6-(2-methylphenyl)pyridine-3-carbonyl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)-6-(2-methylphenyl)pyridine-3-carbonyl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-{[2-(dimethylamino)-6-(2-methylphenyl)-3-pyridinyl]carbonyl}-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.643575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.52101654
• LogD (pH = 7.4): 2.3217838
• Log P: 3.0789244
• 摩尔折射率: 132.8601 cm^3
• 极化性: 51.34116 Å^3
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.91
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 4