1-methyl-4-{[5-(oxan-3-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl}piperidine

• ChemBase编号: 461110
• 分子式: C17H27F3N4O
• 平均质量: 360.4176896
• 单一同位素质量: 360.21369616
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)CC1COCCC1)CC(F)(F)F
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)CC1CCCOC1)CC(F)(F)F
• InChI: InChI=1S/C17H27F3N4O/c1-23-6-4-13(5-7-23)9-15-21-16(10-14-3-2-8-25-11-14)24(22-15)12-17(18,19)20/h13-14H,2-12H2,1H3
• InChIKey: NQEJOQVROHVQDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[5-(oxan-3-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl}piperidine
• IUPAC传统名: 1-methyl-4-{[5-(oxan-3-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl}piperidine
• 别名: 1-methyl-4-{[5-(tetrahydro-2H-pyran-3-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.69515485
• LogD (pH = 7.4): 0.98927414
• Log P: 2.5247939
• 摩尔折射率: 102.2009 cm^3
• 极化性: 33.698864 Å^3
• 极化表面积: 43.18 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: 2.21
• LOG S: -2.71
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6