methyl 4-[4-(2-hydroxy-3-methylbutanoyl)piperazin-1-yl]benzoate

• ChemBase编号: 766702
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: C(=O)(N1CCN(c2ccc(C(=O)OC)cc2)CC1)C(C(C)C)O
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)C(C(C)C)O
• InChI: InChI=1S/C17H24N2O4/c1-12(2)15(20)16(21)19-10-8-18(9-11-19)14-6-4-13(5-7-14)17(22)23-3/h4-7,12,15,20H,8-11H2,1-3H3
• InChIKey: AKHZSDOASKDHNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-(2-hydroxy-3-methylbutanoyl)piperazin-1-yl]benzoate
• IUPAC传统名: methyl 4-[4-(2-hydroxy-3-methylbutanoyl)piperazin-1-yl]benzoate
• 别名: methyl 4-[4-(2-hydroxy-3-methylbutanoyl)-1-piperazinyl]benzoate

理论计算性质

JChem

• Acid pKa: 12.946531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7977594
• LogD (pH = 7.4): 1.7977903
• Log P: 1.797792
• 摩尔折射率: 88.0249 cm^3
• 极化性: 33.585445 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.94
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5