3-[1-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 531289
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1c(C)oc2c1C(=O)CCC2)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C22H23NO5/c1-13-19(20-17(24)8-3-9-18(20)28-13)21(25)23-10-4-7-16(12-23)14-5-2-6-15(11-14)22(26)27/h2,5-6,11,16H,3-4,7-10,12H2,1H3,(H,26,27)
• InChIKey: XJHKTGGSYWJJQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 3-[1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.040963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2195461
• LogD (pH = 7.4): -0.44536272
• Log P: 2.6897435
• 摩尔折射率: 104.8579 cm^3
• 极化性: 38.929783 Å^3
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.36
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 3