4-{1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 788953
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: N1(C(=O)CCN2C(=O)CCC2)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)CCN1CCCC1=O
• InChI: InChI=1S/C19H24N2O4/c22-17-4-2-10-20(17)12-9-18(23)21-11-1-3-16(13-21)14-5-7-15(8-6-14)19(24)25/h5-8,16H,1-4,9-13H2,(H,24,25)
• InChIKey: ZJCXGWLLKVFLGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0672617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43882725
• LogD (pH = 7.4): -2.1130335
• Log P: 1.0061982
• 摩尔折射率: 93.519 cm^3
• 极化性: 35.741077 Å^3
• 极化表面积: 77.92 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: 1.66
• LOG S: -3.13
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5