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

• ChemBase编号: 841746
• 分子式: C17H21F3N4O
• 平均质量: 354.3700496
• 单一同位素质量: 354.16674597
• SMILES: c1(n(c(nn1)CO)C)C1CN(Cc2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N4O/c1-23-15(11-25)21-22-16(23)13-5-3-7-24(10-13)9-12-4-2-6-14(8-12)17(18,19)20/h2,4,6,8,13,25H,3,5,7,9-11H2,1H3
• InChIKey: SDWYZBUSIZVQOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.82828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.61381245
• LogD (pH = 7.4): 1.1421039
• Log P: 1.7917365
• 摩尔折射率: 90.8679 cm^3
• 极化性: 32.935062 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: 1.55
• LOG S: -2.1
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5