4,4,4-trifluoro-1-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)butan-1-one

• ChemBase编号: 576836
• 分子式: C17H23F3N6O
• 平均质量: 384.3993296
• 单一同位素质量: 384.18854405
• SMILES: n1(c(nnc1C1CCN(C(=O)CCC(F)(F)F)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C)CCC(F)(F)F
• InChI: InChI=1S/C17H23F3N6O/c1-12-21-7-10-26(12)11-14-22-23-16(24(14)2)13-4-8-25(9-5-13)15(27)3-6-17(18,19)20/h7,10,13H,3-6,8-9,11H2,1-2H3
• InChIKey: YDSLETMHUJBMPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)butan-1-one
• 别名: 4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(4,4,4-trifluorobutanoyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.68933225
• LogD (pH = 7.4): 0.09345846
• Log P: 0.3157615
• 摩尔折射率: 94.8069 cm^3
• 极化性: 34.419384 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.53
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6