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

• ChemBase编号: 492809
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(=O)CCCN2C(=O)CCC2)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)CCCN1CCCC1=O
• InChI: InChI=1S/C20H26N2O4/c23-18-5-2-11-21(18)12-3-6-19(24)22-13-1-4-17(14-22)15-7-9-16(10-8-15)20(25)26/h7-10,17H,1-6,11-14H2,(H,25,26)
• InChIKey: UHJGKVJVDUCENW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.067264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15016611
• LogD (pH = 7.4): -1.8243723
• Log P: 1.2948594
• 摩尔折射率: 98.274 cm^3
• 极化性: 37.575996 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.41
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6