2-(2-methoxy-5-methylphenyl)-2-[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]acetic acid

• ChemBase编号: 681794
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(C(c2c(ccc(c2)C)OC)C(=O)O)CC1
• Canonical SMILES: COc1ccc(cc1C(N1CCC(CC1)n1c(=O)[nH]c2c1cccc2)C(=O)O)C
• InChI: InChI=1S/C22H25N3O4/c1-14-7-8-19(29-2)16(13-14)20(21(26)27)24-11-9-15(10-12-24)25-18-6-4-3-5-17(18)23-22(25)28/h3-8,13,15,20H,9-12H2,1-2H3,(H,23,28)(H,26,27)
• InChIKey: LXZQCVQIIHVYGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-5-methylphenyl)-2-[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]acetic acid
• IUPAC传统名: (2-methoxy-5-methylphenyl)[4-(2-oxo-3H-1,3-benzodiazol-1-yl)piperidin-1-yl]acetic acid
• 别名: (2-methoxy-5-methylphenyl)[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.1500094
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.26920274
• LogD (pH = 7.4): 0.1845811
• Log P: 0.27001682
• 摩尔折射率: 110.5087 cm^3
• 极化性: 41.84248 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: 1.33
• LOG S: -5.29
• 极化表面积: 87.56 Å^2
• 可自由旋转的化学键: 5