2-hydroxy-5-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 780078
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCC(N2C(=O)CCC2)CC1)O
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)Cc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C17H22N2O4/c20-15-4-3-12(10-14(15)17(22)23)11-18-8-5-13(6-9-18)19-7-1-2-16(19)21/h3-4,10,13,20H,1-2,5-9,11H2,(H,22,23)
• InChIKey: VCOTXXVZCGEZSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-hydroxy-5-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}benzoic acid
• 别名: 2-hydroxy-5-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 2.2982023
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3316158
• LogD (pH = 7.4): -1.4004841
• Log P: -1.3314297
• 摩尔折射率: 86.4554 cm^3
• 极化性: 32.979225 Å^3
• 极化表面积: 81.08 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: 5
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.2
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4