4-[1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 490720
• 分子式: C23H23NO5
• 平均质量: 393.43242
• 单一同位素质量: 393.15762284
• SMILES: c1(C(=O)N2CC(c3ccc(C(=O)O)cc3)CCC2)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C23H23NO5/c1-14-19-10-9-18(28-2)12-20(19)29-21(14)22(25)24-11-3-4-17(13-24)15-5-7-16(8-6-15)23(26)27/h5-10,12,17H,3-4,11,13H2,1-2H3,(H,26,27)
• InChIKey: ADZXLFYKDUXHAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 4-{1-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.067258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2678134
• LogD (pH = 7.4): 0.5936071
• Log P: 3.7128386
• 摩尔折射率: 109.1176 cm^3
• 极化性: 42.221706 Å^3
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.68
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 4