4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(4,4,4-trifluorobutyl)piperidine

• ChemBase编号: 400494
• 分子式: C18H27F3N6
• 平均质量: 384.4423896
• 单一同位素质量: 384.22492955
• SMILES: n1(c(nnc1C1CCN(CC1)CCCC(F)(F)F)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CCCC(F)(F)F)Cn1ccnc1C
• InChI: InChI=1S/C18H27F3N6/c1-3-27-16(13-26-12-8-22-14(26)2)23-24-17(27)15-5-10-25(11-6-15)9-4-7-18(19,20)21/h8,12,15H,3-7,9-11,13H2,1-2H3
• InChIKey: YQQBCRMCCXEGAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1672647
• LogD (pH = 7.4): 0.38058192
• Log P: 1.6244696
• 摩尔折射率: 99.93 cm^3
• 极化性: 36.36244 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.53
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 8