4-(1H-1,3-benzodiazol-1-yl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 375161
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(C2(C(=O)O)CCN(Cc3c([nH]nc3C)C)CC2)cnc2c1cccc2
• Canonical SMILES: Cc1[nH]nc(c1CN1CCC(CC1)(C(=O)O)n1cnc2c1cccc2)C
• InChI: InChI=1S/C19H23N5O2/c1-13-15(14(2)22-21-13)11-23-9-7-19(8-10-23,18(25)26)24-12-20-16-5-3-4-6-17(16)24/h3-6,12H,7-11H2,1-2H3,(H,21,22)(H,25,26)
• InChIKey: TVFDIFPNGDACPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,3-benzodiazol-1-yl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(1,3-benzodiazol-1-yl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(1H-benzimidazol-1-yl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.449389
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3602163
• LogD (pH = 7.4): -1.1613401
• Log P: -1.160594
• 摩尔折射率: 99.4819 cm^3
• 极化性: 38.76289 Å^3
• 极化表面积: 87.04 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: 2
• Log P: 2.2
• LOG S: -5.73
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4