5-(2-{3-[(1-methylpiperidin-4-yl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}ethyl)-1,2-oxazol-3-ol

• ChemBase编号: 635288
• 分子式: C16H22F3N5O2
• 平均质量: 373.3733896
• 单一同位素质量: 373.17255963
• SMILES: n1(nc(nc1CCc1cc(no1)O)CC1CCN(CC1)C)CC(F)(F)F
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)CCc1onc(c1)O)CC(F)(F)F
• InChI: InChI=1S/C16H22F3N5O2/c1-23-6-4-11(5-7-23)8-13-20-14(24(21-13)10-16(17,18)19)3-2-12-9-15(25)22-26-12/h9,11H,2-8,10H2,1H3,(H,22,25)
• InChIKey: BDUNCISZGTZIPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.2635856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33360997
• LogD (pH = 7.4): 1.1056539
• Log P: 1.0999582
• 摩尔折射率: 102.0429 cm^3
• 极化性: 32.650772 Å^3
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.61
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 7