N-(6-cyanopyridin-3-yl)-4-(N-phenylpropanamido)piperidine-1-carboxamide

• ChemBase编号: 511361
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: C(=O)(N1CCC(N(C(=O)CC)c2ccccc2)CC1)Nc1cnc(C#N)cc1
• Canonical SMILES: CCC(=O)N(c1ccccc1)C1CCN(CC1)C(=O)Nc1ccc(nc1)C#N
• InChI: InChI=1S/C21H23N5O2/c1-2-20(27)26(18-6-4-3-5-7-18)19-10-12-25(13-11-19)21(28)24-17-9-8-16(14-22)23-15-17/h3-9,15,19H,2,10-13H2,1H3,(H,24,28)
• InChIKey: FDHKCFQXESZQKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-cyanopyridin-3-yl)-4-(N-phenylpropanamido)piperidine-1-carboxamide
• IUPAC传统名: N-(6-cyanopyridin-3-yl)-4-(N-phenylpropanamido)piperidine-1-carboxamide
• 别名: N-(6-cyanopyridin-3-yl)-4-[phenyl(propionyl)amino]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.019396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9612298
• LogD (pH = 7.4): 1.9612217
• Log P: 1.9612316
• 摩尔折射率: 106.7106 cm^3
• 极化性: 40.241905 Å^3
• 极化表面积: 89.33 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: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.82
• 极化表面积: 89.33 Å^2
• 可自由旋转的化学键: 4