methyl 4-{[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]methyl}benzoate

• ChemBase编号: 744493
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C1(=O)N(CCN(C1C)Cc1ccc(C(=O)OC)cc1)CC(C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCN(C(=O)C1C)CC(C)C
• InChI: InChI=1S/C18H26N2O3/c1-13(2)11-20-10-9-19(14(3)17(20)21)12-15-5-7-16(8-6-15)18(22)23-4/h5-8,13-14H,9-12H2,1-4H3
• InChIKey: XQGUPWKUUGWUTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]methyl}benzoate
• 别名: methyl 4-[(4-isobutyl-2-methyl-3-oxo-1-piperazinyl)methyl]benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9339547
• LogD (pH = 7.4): 2.6538439
• Log P: 2.6780548
• 摩尔折射率: 90.5953 cm^3
• 极化性: 35.16456 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.85
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6