[3-methyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl][4-(trifluoromethyl)phenyl]methanol

• ChemBase编号: 856605
• 分子式: C17H21F3N4O
• 平均质量: 354.3700496
• 单一同位素质量: 354.16674597
• SMILES: c1(n(nc(n1)C)C1CCN(CC1)C)C(c1ccc(C(F)(F)F)cc1)O
• Canonical SMILES: OC(c1nc(nn1C1CCN(CC1)C)C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N4O/c1-11-21-16(24(22-11)14-7-9-23(2)10-8-14)15(25)12-3-5-13(6-4-12)17(18,19)20/h3-6,14-15,25H,7-10H2,1-2H3
• InChIKey: MDVQLEYWYSSSAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-methyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl][4-(trifluoromethyl)phenyl]methanol
• IUPAC传统名: [5-methyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl][4-(trifluoromethyl)phenyl]methanol
• 别名: [3-methyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl][4-(trifluoromethyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 12.67107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58956
• LogD (pH = 7.4): 1.175501
• Log P: 2.40375
• 摩尔折射率: 100.6855 cm^3
• 极化性: 32.92244 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.46
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4