4-{1-[3-(dimethylcarbamoyl)propanoyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 346655
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1(C(=O)CCC(=O)N(C)C)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N(C)C)CCC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H24N2O4/c1-19(2)16(21)9-10-17(22)20-11-3-4-15(12-20)13-5-7-14(8-6-13)18(23)24/h5-8,15H,3-4,9-12H2,1-2H3,(H,23,24)
• InChIKey: ZHHKONQBAVKHOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0672607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.55596346
• LogD (pH = 7.4): -2.2301698
• Log P: 0.8890619
• 摩尔折射率: 90.733 cm^3
• 极化性: 34.625336 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.74
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5