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

• ChemBase编号: 863197
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: n1c(n(nc1c1ccncc1)Cc1ccc(F)cc1)CN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)Cc1nc(nn1Cc1ccc(cc1)F)c1ccncc1
• InChI: InChI=1S/C20H22FN5O/c21-17-5-3-15(4-6-17)12-26-19(14-25-11-1-2-18(27)13-25)23-20(24-26)16-7-9-22-10-8-16/h3-10,18,27H,1-2,11-14H2
• InChIKey: KYJVCUNXHLJHIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2205733
• LogD (pH = 7.4): 2.418812
• Log P: 2.5097458
• 摩尔折射率: 123.5919 cm^3
• 极化性: 39.10575 Å^3
• 极化表面积: 67.07 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: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.94
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5