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

• ChemBase编号: 469541
• 分子式: C16H23F3N6
• 平均质量: 356.3892296
• 单一同位素质量: 356.19362943
• SMILES: n1(c(nnc1C1CCN(CCC(F)(F)F)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)CCC(F)(F)F)Cn1ccnc1C
• InChI: InChI=1S/C16H23F3N6/c1-12-20-6-10-25(12)11-14-21-22-15(23(14)2)13-3-7-24(8-4-13)9-5-16(17,18)19/h6,10,13H,3-5,7-9,11H2,1-2H3
• InChIKey: DKQDUDRCXHFKKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7021697
• LogD (pH = 7.4): -0.07576388
• Log P: 0.79077137
• 摩尔折射率: 90.4264 cm^3
• 极化性: 32.727566 Å^3
• 极化表面积: 51.77 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: 1.21
• LOG S: -1.82
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6