1-({5-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol

• ChemBase编号: 492442
• 分子式: C20H31N7O
• 平均质量: 385.50644
• 单一同位素质量: 385.25900865
• SMILES: n1(c(nnc1C1CCN(c2c(c(ncn2)C)C)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C20H31N7O/c1-14-15(2)21-13-22-19(14)27-10-4-16(5-11-27)20-24-23-18(25(20)3)12-26-8-6-17(28)7-9-26/h13,16-17,28H,4-12H2,1-3H3
• InChIKey: OHJUYQCTDNAEIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({5-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• 别名: 1-({5-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179249
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2047056
• LogD (pH = 7.4): 0.20986044
• Log P: 0.26717252
• 摩尔折射率: 112.9957 cm^3
• 极化性: 41.373573 Å^3
• 极化表面积: 83.2 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: 6
• 质子供体: 1
• Log P: 0.25
• LOG S: -2.53
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 4