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

• ChemBase编号: 656767
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(C(=O)CCC1)C1CCN(Cc2c(C(=O)O)cccc2)CC1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C17H22N2O3/c20-16-6-3-9-19(16)14-7-10-18(11-8-14)12-13-4-1-2-5-15(13)17(21)22/h1-2,4-5,14H,3,6-12H2,(H,21,22)
• InChIKey: XEFFJRIBQBXHON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2314699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6768153
• LogD (pH = 7.4): -1.6946352
• Log P: -1.6760509
• 摩尔折射率: 84.4745 cm^3
• 极化性: 32.34894 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.52
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4