1-(azepan-1-yl)-4-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]butane-1,4-dione

• ChemBase编号: 709837
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)CN(C(=O)CCC(=O)N2CCCCCC2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1C)CCC(=O)N1CCCCCC1
• InChI: InChI=1S/C21H29N3O3/c1-17-8-4-5-9-18(17)24-15-14-23(16-21(24)27)20(26)11-10-19(25)22-12-6-2-3-7-13-22/h4-5,8-9H,2-3,6-7,10-16H2,1H3
• InChIKey: FIOCQLZHAYTMOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-4-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]butane-1,4-dione
• IUPAC传统名: 1-(azepan-1-yl)-4-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]butane-1,4-dione
• 别名: 4-[4-(1-azepanyl)-4-oxobutanoyl]-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.301281
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2955184
• LogD (pH = 7.4): 1.2955186
• Log P: 1.2955186
• 摩尔折射率: 104.0612 cm^3
• 极化性: 40.03989 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.87
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4