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

• ChemBase编号: 661258
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(nnn(c1)CCN1CCC(CC1)O)c1cnc(nc1)C1CCCCC1
• Canonical SMILES: OC1CCN(CC1)CCn1nnc(c1)c1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C19H28N6O/c26-17-6-8-24(9-7-17)10-11-25-14-18(22-23-25)16-12-20-19(21-13-16)15-4-2-1-3-5-15/h12-15,17,26H,1-11H2
• InChIKey: ZSVWRNMFUOEGBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179286
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2011346
• LogD (pH = 7.4): 0.57086456
• Log P: 1.7562909
• 摩尔折射率: 112.3169 cm^3
• 极化性: 39.902153 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: 0.93
• LOG S: -1.58
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 5