2-methoxy-5-{[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 398937
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CC(N2C(=O)CCC2)CCC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C18H24N2O4/c1-24-16-7-6-13(10-15(16)18(22)23)11-19-8-2-4-14(12-19)20-9-3-5-17(20)21/h6-7,10,14H,2-5,8-9,11-12H2,1H3,(H,22,23)
• InChIKey: KSISOWIKUJXBHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-methoxy-5-{[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}benzoic acid
• 别名: 2-methoxy-5-{[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2189722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.367841
• LogD (pH = 7.4): -1.4630213
• Log P: -1.3696735
• 摩尔折射率: 90.7169 cm^3
• 极化性: 34.88401 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: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.48
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5