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

• ChemBase编号: 820728
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(=O)CCN2C(=O)CCCC2)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)CCN1CCCCC1=O
• InChI: InChI=1S/C20H26N2O4/c23-18-5-1-2-11-21(18)13-10-19(24)22-12-3-4-17(14-22)15-6-8-16(9-7-15)20(25)26/h6-9,17H,1-5,10-14H2,(H,25,26)
• InChIKey: UMAMGVFRTYHIBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0672626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.005741402
• LogD (pH = 7.4): -1.6684648
• Log P: 1.4507668
• 摩尔折射率: 98.12 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.71
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5