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

• ChemBase编号: 444626
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1c(n(nc1c1ccncc1)CCCC)CN1CC(O)CCC1
• Canonical SMILES: CCCCn1nc(nc1CN1CCCC(C1)O)c1ccncc1
• InChI: InChI=1S/C17H25N5O/c1-2-3-11-22-16(13-21-10-4-5-15(23)12-21)19-17(20-22)14-6-8-18-9-7-14/h6-9,15,23H,2-5,10-13H2,1H3
• InChIKey: SCAXIWHHHZYTFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-butyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}piperidin-3-ol
• IUPAC传统名: 1-{[2-butyl-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]methyl}piperidin-3-ol
• 别名: 1-[(1-butyl-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): 0.5678996
• LogD (pH = 7.4): 1.8002616
• Log P: 1.9001665
• 摩尔折射率: 112.6365 cm^3
• 极化性: 35.38269 Å^3
• 极化表面积: 67.07 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: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.31
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6