1-[3-(dimethylcarbamoyl)pyridin-2-yl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 692125
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(c(N2CCC(n3cncc3)(C(=O)O)CC2)nccc1)C(=O)N(C)C
• Canonical SMILES: O=C(c1cccnc1N1CCC(CC1)(C(=O)O)n1ccnc1)N(C)C
• InChI: InChI=1S/C17H21N5O3/c1-20(2)15(23)13-4-3-7-19-14(13)21-9-5-17(6-10-21,16(24)25)22-11-8-18-12-22/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H,24,25)
• InChIKey: YMDLYWUEEOZBRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethylcarbamoyl)pyridin-2-yl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[3-(dimethylcarbamoyl)pyridin-2-yl]-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-{3-[(dimethylamino)carbonyl]pyridin-2-yl}-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.2097144
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6061857
• LogD (pH = 7.4): -1.1789393
• Log P: -0.56229717
• 摩尔折射率: 93.0119 cm^3
• 极化性: 34.39539 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.25
• LOG S: -1.95
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 4