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

• ChemBase编号: 320642
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: C(=O)(N1CCC(C(=O)N2CC(c3ccc(C(=O)O)cc3)CCC2)CC1)N(C)C
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C21H29N3O4/c1-22(2)21(28)23-12-9-16(10-13-23)19(25)24-11-3-4-18(14-24)15-5-7-17(8-6-15)20(26)27/h5-8,16,18H,3-4,9-14H2,1-2H3,(H,26,27)
• InChIKey: YNODERIXSQTNQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.067281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1939097
• LogD (pH = 7.4): -1.8681152
• Log P: 1.2511164
• 摩尔折射率: 106.6917 cm^3
• 极化性: 40.560387 Å^3
• 极化表面积: 81.16 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.1
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3