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

• ChemBase编号: 534631
• 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(c2cc(Cl)ccc2)CC1
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCN(CC2)c2cccc(c2)Cl)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C27H35ClN4O3/c1-20(2)17-29-18-23(26(34)31-10-5-3-4-6-11-31)25(33)24(19-29)27(35)32-14-12-30(13-15-32)22-9-7-8-21(28)16-22/h7-9,16,18-20H,3-6,10-15,17H2,1-2H3
• InChIKey: BDBUVPSXWMDZOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.38
• LOG S: -6.31
• 极化表面积: 65.86 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9935763
• LogD (pH = 7.4): 3.9936266
• Log P: 3.9936273
• 摩尔折射率: 140.1315 cm^3
• 极化性: 52.978832 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 5