4-(4-methyl-1H-pyrazol-1-yl)-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 768736
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(c2nc(nc(c2)C)c2ccccc2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)c1cc(C)nc(n1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H23N5O2/c1-15-13-22-26(14-15)21(20(27)28)8-10-25(11-9-21)18-12-16(2)23-19(24-18)17-6-4-3-5-7-17/h3-7,12-14H,8-11H2,1-2H3,(H,27,28)
• InChIKey: KJIBEWDDYCNXAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6654637
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3832312
• LogD (pH = 7.4): 0.44331926
• Log P: 1.4329808
• 摩尔折射率: 129.057 cm^3
• 极化性: 40.708885 Å^3
• 极化表面积: 84.14 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: 2.71
• LOG S: -3.87
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4