1-[5-(1-cyclohexylpiperidin-4-yl)-3-methyl-1H-1,2,4-triazol-1-yl]butan-2-ol

• ChemBase编号: 713690
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: n1(c(nc(n1)C)C1CCN(CC1)C1CCCCC1)CC(O)CC
• Canonical SMILES: CCC(Cn1nc(nc1C1CCN(CC1)C1CCCCC1)C)O
• InChI: InChI=1S/C18H32N4O/c1-3-17(23)13-22-18(19-14(2)20-22)15-9-11-21(12-10-15)16-7-5-4-6-8-16/h15-17,23H,3-13H2,1-2H3
• InChIKey: NUYGEDIMKNPICJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(1-cyclohexylpiperidin-4-yl)-3-methyl-1H-1,2,4-triazol-1-yl]butan-2-ol
• IUPAC传统名: 1-[5-(1-cyclohexylpiperidin-4-yl)-3-methyl-1,2,4-triazol-1-yl]butan-2-ol
• 别名: 1-[5-(1-cyclohexylpiperidin-4-yl)-3-methyl-1H-1,2,4-triazol-1-yl]butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.728824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79642755
• LogD (pH = 7.4): 0.49981013
• Log P: 2.7256048
• 摩尔折射率: 105.1762 cm^3
• 极化性: 36.166607 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -2.71
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5