1-cyclohexyl-N-cyclopropyl-5-(2-methylpiperidine-1-carbonyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 689766
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(C(=O)N2C(C)CCCC2)c(=O)c(cn(c1)C1CCCCC1)C(=O)NC1CC1
• Canonical SMILES: CC1CCCCN1C(=O)c1cn(cc(c1=O)C(=O)NC1CC1)C1CCCCC1
• InChI: InChI=1S/C22H31N3O3/c1-15-7-5-6-12-25(15)22(28)19-14-24(17-8-3-2-4-9-17)13-18(20(19)26)21(27)23-16-10-11-16/h13-17H,2-12H2,1H3,(H,23,27)
• InChIKey: MEWTUAJHSVHWTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-cyclopropyl-5-(2-methylpiperidine-1-carbonyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-cyclopropyl-5-(2-methylpiperidine-1-carbonyl)-4-oxopyridine-3-carboxamide
• 别名: 1-cyclohexyl-N-cyclopropyl-5-[(2-methyl-1-piperidinyl)carbonyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.322557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.420204
• LogD (pH = 7.4): 2.4202049
• Log P: 2.4202049
• 摩尔折射率: 108.1804 cm^3
• 极化性: 41.48878 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.12
• LOG S: -5.57
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4