2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}ethan-1-ol

• ChemBase编号: 621579
• 分子式: C18H24ClFN4O
• 平均质量: 366.8607632
• 单一同位素质量: 366.16226731
• SMILES: n1(nc(nc1CCO)CC1CCN(CC1)C)Cc1c(Cl)cccc1F
• Canonical SMILES: OCCc1nc(nn1Cc1c(F)cccc1Cl)CC1CCN(CC1)C
• InChI: InChI=1S/C18H24ClFN4O/c1-23-8-5-13(6-9-23)11-17-21-18(7-10-25)24(22-17)12-14-15(19)3-2-4-16(14)20/h2-4,13,25H,5-12H2,1H3
• InChIKey: BAUPYPNXIXUXAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}ethan-1-ol
• IUPAC传统名: 2-{2-[(2-chloro-6-fluorophenyl)methyl]-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl}ethanol
• 别名: 2-{1-(2-chloro-6-fluorobenzyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.645451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.385131
• LogD (pH = 7.4): 1.2995397
• Log P: 2.8341844
• 摩尔折射率: 109.5374 cm^3
• 极化性: 37.020073 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.46
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6