3-{1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 676183
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)CCC1)CCN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C1CCCN1CCN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H24N2O3/c21-17-7-3-9-20(17)11-10-19-8-2-6-16(13-19)14-4-1-5-15(12-14)18(22)23/h1,4-5,12,16H,2-3,6-11,13H2,(H,22,23)
• InChIKey: DFEWWMMHNKICEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7685966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0624126
• LogD (pH = 7.4): -1.0753801
• Log P: -1.0584424
• 摩尔折射率: 89.1385 cm^3
• 极化性: 34.112896 Å^3
• 极化表面积: 60.85 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: 2.17
• LOG S: -3.36
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5