4-(1H-1,3-benzodiazol-1-yl)-1-(5,6-dimethylpyrimidin-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 456153
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(C2(C(=O)O)CCN(c3c(c(ncn3)C)C)CC2)cnc2c1cccc2
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc(c1C)C)n1cnc2c1cccc2
• InChI: InChI=1S/C19H21N5O2/c1-13-14(2)20-11-21-17(13)23-9-7-19(8-10-23,18(25)26)24-12-22-15-5-3-4-6-16(15)24/h3-6,11-12H,7-10H2,1-2H3,(H,25,26)
• InChIKey: UDBNQKGXGKKADO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,3-benzodiazol-1-yl)-1-(5,6-dimethylpyrimidin-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(1,3-benzodiazol-1-yl)-1-(5,6-dimethylpyrimidin-4-yl)piperidine-4-carboxylic acid
• 别名: 4-(1H-benzimidazol-1-yl)-1-(5,6-dimethylpyrimidin-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.664217
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6563152
• LogD (pH = 7.4): -0.3616606
• Log P: 0.6225983
• 摩尔折射率: 98.5497 cm^3
• 极化性: 37.942142 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.19
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3