4-(3-cyclopropyl-5-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,4-triazol-1-yl)-1-methylpiperidine

• ChemBase编号: 792396
• 分子式: C19H23F3N4
• 平均质量: 364.4079296
• 单一同位素质量: 364.18748142
• SMILES: n1n(c(nc1C1CC1)Cc1cc(C(F)(F)F)ccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1Cc1cccc(c1)C(F)(F)F)C1CC1
• InChI: InChI=1S/C19H23F3N4/c1-25-9-7-16(8-10-25)26-17(23-18(24-26)14-5-6-14)12-13-3-2-4-15(11-13)19(20,21)22/h2-4,11,14,16H,5-10,12H2,1H3
• InChIKey: GVDVWFVUEWYJAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-cyclopropyl-5-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,4-triazol-1-yl)-1-methylpiperidine
• IUPAC传统名: 4-(3-cyclopropyl-5-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-triazol-1-yl)-1-methylpiperidine
• 别名: 4-{3-cyclopropyl-5-[3-(trifluoromethyl)benzyl]-1H-1,2,4-triazol-1-yl}-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.81264096
• LogD (pH = 7.4): 2.5731733
• Log P: 3.8269608
• 摩尔折射率: 106.7465 cm^3
• 极化性: 35.110676 Å^3
• 极化表面积: 33.95 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: 2.56
• LOG S: -3.04
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5