4-{2-[(1-ethyl-6-oxopiperidin-3-yl)formamido]ethyl}benzoic acid

• ChemBase编号: 667351
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: N1(C(=O)CCC(C(=O)NCCc2ccc(C(=O)O)cc2)C1)CC
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H22N2O4/c1-2-19-11-14(7-8-15(19)20)16(21)18-10-9-12-3-5-13(6-4-12)17(22)23/h3-6,14H,2,7-11H2,1H3,(H,18,21)(H,22,23)
• InChIKey: YYTVSKFVLAOXJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(1-ethyl-6-oxopiperidin-3-yl)formamido]ethyl}benzoic acid
• IUPAC传统名: 4-{2-[(1-ethyl-6-oxopiperidin-3-yl)formamido]ethyl}benzoic acid
• 别名: 4-(2-{[(1-ethyl-6-oxo-3-piperidinyl)carbonyl]amino}ethyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0678635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5329034
• LogD (pH = 7.4): -2.2073176
• Log P: 0.91154605
• 摩尔折射率: 85.9328 cm^3
• 极化性: 32.791794 Å^3
• 极化表面积: 86.71 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: 2
• Log P: 0.94
• LOG S: -2.33
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6