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

• ChemBase编号: 391809
• 分子式: C29H40N4O3
• 平均质量: 492.6529
• 单一同位素质量: 492.31004116
• SMILES: c1(c(=O)c(C(=O)N2CCCCCC2)cn(c1)CC(C)C)C(=O)N1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCN(CC2)c2cccc(c2C)C)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C29H40N4O3/c1-21(2)18-30-19-24(28(35)32-12-7-5-6-8-13-32)27(34)25(20-30)29(36)33-16-14-31(15-17-33)26-11-9-10-22(3)23(26)4/h9-11,19-21H,5-8,12-18H2,1-4H3
• InChIKey: XGUCCRPOJSXOGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(2-methylpropyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-(azepane-1-carbonyl)-5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(2-methylpropyl)pyridin-4-one
• 别名: 3-(1-azepanylcarbonyl)-5-{[4-(2,3-dimethylphenyl)-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): 4.4081073
• LogD (pH = 7.4): 4.41632
• Log P: 4.416425
• 摩尔折射率: 145.4091 cm^3
• 极化性: 54.62777 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: 1.44
• LOG S: -6.43
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 4