3-{1-[2-(dimethylamino)benzoyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 641456
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C(=O)(c1c(N(C)C)cccc1)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1ccccc1N(C)C)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H24N2O3/c1-22(2)19-11-4-3-10-18(19)20(24)23-12-6-9-17(14-23)15-7-5-8-16(13-15)21(25)26/h3-5,7-8,10-11,13,17H,6,9,12,14H2,1-2H3,(H,25,26)
• InChIKey: DVORYEUBXSHHQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(dimethylamino)benzoyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[2-(dimethylamino)benzoyl]piperidin-3-yl}benzoic acid
• 别名: 3-{1-[2-(dimethylamino)benzoyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0505104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9155238
• LogD (pH = 7.4): 0.2509266
• Log P: 3.2534077
• 摩尔折射率: 103.3232 cm^3
• 极化性: 38.377293 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.98
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4