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

• ChemBase编号: 339215
• 分子式: C18H21F3N4O2
• 平均质量: 382.3801496
• 单一同位素质量: 382.16166059
• SMILES: n1(c(nn(c1=O)C)C1CCN(C(=O)CCC(F)(F)F)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C)CCC(F)(F)F
• InChI: InChI=1S/C18H21F3N4O2/c1-23-17(27)25(14-5-3-2-4-6-14)16(22-23)13-8-11-24(12-9-13)15(26)7-10-18(19,20)21/h2-6,13H,7-12H2,1H3
• InChIKey: FQSOKEQQNLYMDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5942383
• LogD (pH = 7.4): 2.5942383
• Log P: 2.5942383
• 摩尔折射率: 92.7453 cm^3
• 极化性: 34.588455 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.77
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4