ethyl 4-[5-(cyclopentylcarbamoyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 588761
• 分子式: C23H34N4O5
• 平均质量: 446.53986
• 单一同位素质量: 446.25292021
• SMILES: c1(c(=O)c(C(=O)NC2CCCC2)cn(c1)CC(C)C)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NC1CCCC1
• InChI: InChI=1S/C23H34N4O5/c1-4-32-23(31)27-11-9-26(10-12-27)22(30)19-15-25(13-16(2)3)14-18(20(19)28)21(29)24-17-7-5-6-8-17/h14-17H,4-13H2,1-3H3,(H,24,29)
• InChIKey: QOLVUGLKDLYNSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[5-(cyclopentylcarbamoyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[5-(cyclopentylcarbamoyl)-1-(2-methylpropyl)-4-oxopyridine-3-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-({5-[(cyclopentylamino)carbonyl]-1-isobutyl-4-oxo-1,4-dihydro-3-pyridinyl}carbonyl)-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.273463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.537546
• LogD (pH = 7.4): 1.5375468
• Log P: 1.5375468
• 摩尔折射率: 120.2451 cm^3
• 极化性: 46.014534 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -5.73
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 4