3-(azepane-1-carbonyl)-5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-(2-methylpropyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 863718
• 分子式: C27H35ClN4O3
• 平均质量: 499.0448
• 单一同位素质量: 498.23976868
• SMILES: c1(c(=O)c(C(=O)N2CCCCCC2)cn(c1)CC(C)C)C(=O)N1CCN(c2c(Cl)cccc2)CC1
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCN(CC2)c2ccccc2Cl)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C27H35ClN4O3/c1-20(2)17-29-18-21(26(34)31-11-7-3-4-8-12-31)25(33)22(19-29)27(35)32-15-13-30(14-16-32)24-10-6-5-9-23(24)28/h5-6,9-10,18-20H,3-4,7-8,11-17H2,1-2H3
• InChIKey: PHAXPIAWKBDOMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-(2-methylpropyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-(azepane-1-carbonyl)-5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-(2-methylpropyl)pyridin-4-one
• 别名: 3-(1-azepanylcarbonyl)-5-{[4-(2-chlorophenyl)-1-piperazinyl]carbonyl}-1-isobutyl-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9936228
• LogD (pH = 7.4): 3.993627
• Log P: 3.9936273
• 摩尔折射率: 140.1315 cm^3
• 极化性: 52.982292 Å^3
• 极化表面积: 64.17 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: 3
• 质子供体: 0
• Log P: 1.12
• LOG S: -6.34
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 4