4-{1-[2-(dimethylamino)benzoyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 442227
• 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(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(c1ccccc1N(C)C)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H24N2O3/c1-22(2)19-8-4-3-7-18(19)20(24)23-13-5-6-17(14-23)15-9-11-16(12-10-15)21(25)26/h3-4,7-12,17H,5-6,13-14H2,1-2H3,(H,25,26)
• InChIKey: GBSGHHYIFZHZCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(dimethylamino)benzoyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[2-(dimethylamino)benzoyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[2-(dimethylamino)benzoyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.076252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.940693
• LogD (pH = 7.4): 0.26680008
• Log P: 3.2555377
• 摩尔折射率: 103.3232 cm^3
• 极化性: 38.377254 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