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

• ChemBase编号: 339086
• 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(nn(c3)C)C)CC2)cnc2c1cccc2
• Canonical SMILES: Cn1nc(c(c1)CN1CCC(CC1)(C(=O)O)n1cnc2c1cccc2)C
• InChI: InChI=1S/C19H23N5O2/c1-14-15(11-22(2)21-14)12-23-9-7-19(8-10-23,18(25)26)24-13-20-16-5-3-4-6-17(16)24/h3-6,11,13H,7-10,12H2,1-2H3,(H,25,26)
• InChIKey: JTKWJJRBNNFZSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.278647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4325756
• LogD (pH = 7.4): -1.2390132
• Log P: -1.2351354
• 摩尔折射率: 109.5482 cm^3
• 极化性: 38.760937 Å^3
• 极化表面积: 76.18 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: 1.59
• LOG S: -5.21
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 4