4-phenyl-3-{[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 438124
• 分子式: C17H21F3N4O
• 平均质量: 354.3700496
• 单一同位素质量: 354.16674597
• SMILES: n1(c(n[nH]c1=O)CC1CCN(CCC(F)(F)F)CC1)c1ccccc1
• Canonical SMILES: FC(CCN1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1)(F)F
• InChI: InChI=1S/C17H21F3N4O/c18-17(19,20)8-11-23-9-6-13(7-10-23)12-15-21-22-16(25)24(15)14-4-2-1-3-5-14/h1-5,13H,6-12H2,(H,22,25)
• InChIKey: QEKONAIADPVREO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-3-{[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-phenyl-5-{[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methyl}-2H-1,2,4-triazol-3-one
• 别名: 4-phenyl-5-{[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.665155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.80927867
• LogD (pH = 7.4): 2.5939507
• Log P: 3.4620023
• 摩尔折射率: 88.0432 cm^3
• 极化性: 32.97419 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.51
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5