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

• ChemBase编号: 392777
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC1CC1)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NC1CC1)C1CCCCC1
• InChI: InChI=1S/C22H31N3O3/c1-15-9-11-24(12-10-15)22(28)19-14-25(17-5-3-2-4-6-17)13-18(20(19)26)21(27)23-16-7-8-16/h13-17H,2-12H2,1H3,(H,23,27)
• InChIKey: LPDDUNKSXAEPEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.198879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2906482
• LogD (pH = 7.4): 2.290649
• Log P: 2.290649
• 摩尔折射率: 108.3102 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: -5.88
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4