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

• ChemBase编号: 315411
• 分子式: C14H23F3N4O
• 平均质量: 320.3538296
• 单一同位素质量: 320.18239604
• SMILES: n1(c(nnc1CO)CC1CCN(CC1)CCCC(F)(F)F)C
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)CCCC(F)(F)F
• InChI: InChI=1S/C14H23F3N4O/c1-20-12(18-19-13(20)10-22)9-11-3-7-21(8-4-11)6-2-5-14(15,16)17/h11,22H,2-10H2,1H3
• InChIKey: BKZPQSXMJQRHBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.839789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3047671
• LogD (pH = 7.4): -0.6059317
• Log P: 0.73616946
• 摩尔折射率: 79.6676 cm^3
• 极化性: 28.969776 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.5
• LOG S: -0.1
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6