1-cyclopentyl-N-[(1-hydroxycyclohexyl)methyl]-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 424217
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC1(O)CCCCC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)NCC1(O)CCCCC1
• InChI: InChI=1S/C24H35N3O4/c28-21-19(22(29)25-17-24(31)11-5-1-6-12-24)15-27(18-9-3-4-10-18)16-20(21)23(30)26-13-7-2-8-14-26/h15-16,18,31H,1-14,17H2,(H,25,29)
• InChIKey: ZGMBKXXSIPFCOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[(1-hydroxycyclohexyl)methyl]-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[(1-hydroxycyclohexyl)methyl]-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-cyclopentyl-N-[(1-hydroxycyclohexyl)methyl]-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.35174
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1264331
• LogD (pH = 7.4): 2.1264338
• Log P: 2.1264338
• 摩尔折射率: 119.1455 cm^3
• 极化性: 45.803066 Å^3
• 极化表面积: 89.95 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: 2
• Log P: 1.15
• LOG S: -6.56
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 5