3-{1-[2-oxo-2-(pyrrolidin-1-yl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 781279
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: C(=O)(C(=O)N1CCCC1)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O)N1CCCC1
• InChI: InChI=1S/C18H22N2O4/c21-16(19-8-1-2-9-19)17(22)20-10-4-7-15(12-20)13-5-3-6-14(11-13)18(23)24/h3,5-6,11,15H,1-2,4,7-10,12H2,(H,23,24)
• InChIKey: FTWOOYPLXDWBKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0409613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.04060651
• LogD (pH = 7.4): -1.7055154
• Log P: 1.4295908
• 摩尔折射率: 89.1756 cm^3
• 极化性: 33.907303 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.33
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3