1-[5-(dimethylcarbamoyl)pyridin-2-yl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 756323
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: C1(n2cncc2)(C(=O)O)CCN(c2ncc(C(=O)N(C)C)cc2)CC1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCC(CC1)(C(=O)O)n1ccnc1)N(C)C
• InChI: InChI=1S/C17H21N5O3/c1-20(2)15(23)13-3-4-14(19-11-13)21-8-5-17(6-9-21,16(24)25)22-10-7-18-12-22/h3-4,7,10-12H,5-6,8-9H2,1-2H3,(H,24,25)
• InChIKey: VZEYQHVZACRJMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(dimethylcarbamoyl)pyridin-2-yl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[5-(dimethylcarbamoyl)pyridin-2-yl]-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-{5-[(dimethylamino)carbonyl]pyridin-2-yl}-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3261094
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5499674
• LogD (pH = 7.4): -1.1782008
• Log P: -0.5410085
• 摩尔折射率: 93.0119 cm^3
• 极化性: 34.39367 Å^3
• 极化表面积: 91.56 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: 5
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.37
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 4