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

• ChemBase编号: 744417
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C1(=O)N(CCN(C1C)Cc1cc(C(=O)OC)ccc1OC)CC(C)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)CN1CCN(C(=O)C1C)CC(C)C)OC
• InChI: InChI=1S/C19H28N2O4/c1-13(2)11-21-9-8-20(14(3)18(21)22)12-16-10-15(19(23)25-5)6-7-17(16)24-4/h6-7,10,13-14H,8-9,11-12H2,1-5H3
• InChIKey: VEEDDGRTEGPAEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.12

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2611067
• LogD (pH = 7.4): 2.5159402
• Log P: 2.5203836
• 摩尔折射率: 97.0585 cm^3
• 极化性: 37.689724 Å^3
• 极化表面积: 59.08 Å^2