1-methyl-4-{3-methyl-5-[(2,3,6-trifluorophenyl)methyl]-1H-1,2,4-triazol-1-yl}piperidine

• ChemBase编号: 727060
• 分子式: C16H19F3N4
• 平均质量: 324.3440696
• 单一同位素质量: 324.15618129
• SMILES: c1(n(nc(n1)C)C1CCN(CC1)C)Cc1c(c(ccc1F)F)F
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1Cc1c(F)ccc(c1F)F)C
• InChI: InChI=1S/C16H19F3N4/c1-10-20-15(9-12-13(17)3-4-14(18)16(12)19)23(21-10)11-5-7-22(2)8-6-11/h3-4,11H,5-9H2,1-2H3
• InChIKey: YOLITGVHQXKMFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{3-methyl-5-[(2,3,6-trifluorophenyl)methyl]-1H-1,2,4-triazol-1-yl}piperidine
• IUPAC传统名: 1-methyl-4-{3-methyl-5-[(2,3,6-trifluorophenyl)methyl]-1,2,4-triazol-1-yl}piperidine
• 别名: 1-methyl-4-[3-methyl-5-(2,3,6-trifluorobenzyl)-1H-1,2,4-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.342629
• LogD (pH = 7.4): 1.4172922
• Log P: 2.674352
• 摩尔折射率: 94.0228 cm^3
• 极化性: 30.26472 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.42
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3