5-({2-[3-(3-carboxyphenyl)piperidin-1-yl]acetamido}methyl)furan-2-carboxylic acid

• ChemBase编号: 597130
• 分子式: C20H22N2O6
• 平均质量: 386.39848
• 单一同位素质量: 386.14778643
• SMILES: c1(oc(cc1)CNC(=O)CN1CC(c2cc(C(=O)O)ccc2)CCC1)C(=O)O
• Canonical SMILES: O=C(CN1CCCC(C1)c1cccc(c1)C(=O)O)NCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C20H22N2O6/c23-18(21-10-16-6-7-17(28-16)20(26)27)12-22-8-2-5-15(11-22)13-3-1-4-14(9-13)19(24)25/h1,3-4,6-7,9,15H,2,5,8,10-12H2,(H,21,23)(H,24,25)(H,26,27)
• InChIKey: JKBSBMDSZOUXGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[3-(3-carboxyphenyl)piperidin-1-yl]acetamido}methyl)furan-2-carboxylic acid
• IUPAC传统名: 5-({2-[3-(3-carboxyphenyl)piperidin-1-yl]acetamido}methyl)furan-2-carboxylic acid
• 别名: 5-[({[3-(3-carboxyphenyl)piperidin-1-yl]acetyl}amino)methyl]-2-furoic acid

理论计算性质

JChem

• Acid pKa: 2.968395
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.9173512
• LogD (pH = 7.4): -4.7273407
• Log P: -1.5124553
• 摩尔折射率: 100.8936 cm^3
• 极化性: 38.19585 Å^3
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 1.86
• LOG S: -3.6
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 7