(5-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

• ChemBase编号: 349711
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(n(c(nn1)CO)C)C1CN(Cc2cnc(nc2)C2CCCCC2)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C20H30N6O/c1-25-18(14-27)23-24-20(25)17-8-5-9-26(13-17)12-15-10-21-19(22-11-15)16-6-3-2-4-7-16/h10-11,16-17,27H,2-9,12-14H2,1H3
• InChIKey: CEHRCXTYQFGUFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol
• IUPAC传统名: (5-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl}-4-methyl-1,2,4-triazol-3-yl)methanol
• 别名: (5-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.82828
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.92789286
• LogD (pH = 7.4): 0.82838213
• Log P: 1.4381412
• 摩尔折射率: 107.3851 cm^3
• 极化性: 40.301292 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.55
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 5