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

• ChemBase编号: 388681
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: C1(n2nccc2)(C(=O)O)CCN(c2c(C(=O)N(C)C)cccn2)CC1
• Canonical SMILES: O=C(c1cccnc1N1CCC(CC1)(C(=O)O)n1cccn1)N(C)C
• InChI: InChI=1S/C17H21N5O3/c1-20(2)15(23)13-5-3-8-18-14(13)21-11-6-17(7-12-21,16(24)25)22-10-4-9-19-22/h3-5,8-10H,6-7,11-12H2,1-2H3,(H,24,25)
• InChIKey: DXUMSUQRKUADQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.269965
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.312633
• LogD (pH = 7.4): -2.6354575
• Log P: -0.82343256
• 摩尔折射率: 104.0638 cm^3
• 极化性: 34.390076 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: -0.87
• LOG S: -2.27
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 4