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

• ChemBase编号: 461821
• 分子式: C17H21F3N4O
• 平均质量: 354.3700496
• 单一同位素质量: 354.16674597
• SMILES: n1(c(nnc1CO)C1CCN(Cc2cc(C(F)(F)F)ccc2)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N4O/c1-23-15(11-25)21-22-16(23)13-5-7-24(8-6-13)10-12-3-2-4-14(9-12)17(18,19)20/h2-4,9,13,25H,5-8,10-11H2,1H3
• InChIKey: YQNMWDYJQZGFPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.833867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.57496476
• LogD (pH = 7.4): 1.1389192
• Log P: 1.6358291
• 摩尔折射率: 91.0219 cm^3
• 极化性: 32.93534 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.01
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5