5-[(2-butyl-4-methyl-3-oxopiperazin-1-yl)methyl]-2-hydroxybenzoic acid

• ChemBase编号: 435543
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: C1(=O)C(N(Cc2cc(C(=O)O)c(cc2)O)CCN1C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C17H24N2O4/c1-3-4-5-14-16(21)18(2)8-9-19(14)11-12-6-7-15(20)13(10-12)17(22)23/h6-7,10,14,20H,3-5,8-9,11H2,1-2H3,(H,22,23)
• InChIKey: DAQDRJKIEZGAKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-butyl-4-methyl-3-oxopiperazin-1-yl)methyl]-2-hydroxybenzoic acid
• IUPAC传统名: 5-[(2-butyl-4-methyl-3-oxopiperazin-1-yl)methyl]-2-hydroxybenzoic acid
• 别名: 5-[(2-butyl-4-methyl-3-oxo-1-piperazinyl)methyl]-2-hydroxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.259961
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.11725365
• LogD (pH = 7.4): -0.3975165
• Log P: 0.132914
• 摩尔折射率: 87.7889 cm^3
• 极化性: 33.69846 Å^3
• 极化表面积: 81.08 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: 5
• 质子供体: 2
• Log P: 2.76
• LOG S: -3.31
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6