4-[1-cyclohexyl-4-oxo-5-(pyrrolidine-1-carbonyl)-1,4-dihydropyridine-3-carbonyl]-1-phenylpiperazin-2-one

• ChemBase编号: 762098
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)N1CCCC1)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1cn(cc(c1=O)C(=O)N1CCCC1)C1CCCCC1
• InChI: InChI=1S/C27H32N4O4/c32-24-19-29(15-16-31(24)21-11-5-2-6-12-21)27(35)23-18-30(20-9-3-1-4-10-20)17-22(25(23)33)26(34)28-13-7-8-14-28/h2,5-6,11-12,17-18,20H,1,3-4,7-10,13-16,19H2
• InChIKey: UGOQTMZAAWEYPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-cyclohexyl-4-oxo-5-(pyrrolidine-1-carbonyl)-1,4-dihydropyridine-3-carbonyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[1-cyclohexyl-4-oxo-5-(pyrrolidine-1-carbonyl)pyridine-3-carbonyl]-1-phenylpiperazin-2-one
• 别名: 4-{[1-cyclohexyl-4-oxo-5-(1-pyrrolidinylcarbonyl)-1,4-dihydro-3-pyridinyl]carbonyl}-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.291745
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9219986
• LogD (pH = 7.4): 1.9219991
• Log P: 1.9219991
• 摩尔折射率: 132.3549 cm^3
• 极化性: 50.445927 Å^3
• 极化表面积: 81.24 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: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -5.37
• 极化表面积: 82.93 Å^2
• 可自由旋转的化学键: 4