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

• ChemBase编号: 392042
• 分子式: C19H27FN4O
• 平均质量: 346.4422832
• 单一同位素质量: 346.21688972
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)CC(O)CC)c1c(F)cccc1
• Canonical SMILES: CCC(Cn1nc(nc1c1ccccc1F)CC1CCN(CC1)C)O
• InChI: InChI=1S/C19H27FN4O/c1-3-15(25)13-24-19(16-6-4-5-7-17(16)20)21-18(22-24)12-14-8-10-23(2)11-9-14/h4-7,14-15,25H,3,8-13H2,1-2H3
• InChIKey: QBXJLAXDGXBYLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.69437 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.724826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0038468894
• LogD (pH = 7.4): 1.6830404
• Log P: 3.210922
• 摩尔折射率: 119.6144 cm^3

Provided by Chembridge

• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.92