1-(cyclohexylmethyl)-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-oxo-N-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 729556
• 分子式: C24H38N4O4
• 平均质量: 446.58292
• 单一同位素质量: 446.28930572
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)CC1CCCCC1)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NC(C)C
• InChI: InChI=1S/C24H38N4O4/c1-18(2)25-23(30)20-16-27(15-19-7-5-4-6-8-19)17-21(22(20)29)24(31)28-11-9-26(10-12-28)13-14-32-3/h16-19H,4-15H2,1-3H3,(H,25,30)
• InChIKey: MGURDHHWFAMNHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-oxo-N-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-isopropyl-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-oxopyridine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-isopropyl-5-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.76543605
• LogD (pH = 7.4): 1.547277
• Log P: 1.5762391
• 摩尔折射率: 125.4002 cm^3
• 极化性: 48.125183 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.303018

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.2
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 6