2-{5-[3-(difluoromethoxy)phenyl]-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 634334
• 分子式: C18H24F2N4O2
• 平均质量: 366.4055664
• 单一同位素质量: 366.18673247
• SMILES: c1(nc(nn1CCO)CC1CCN(CC1)C)c1cc(OC(F)F)ccc1
• Canonical SMILES: OCCn1nc(nc1c1cccc(c1)OC(F)F)CC1CCN(CC1)C
• InChI: InChI=1S/C18H24F2N4O2/c1-23-7-5-13(6-8-23)11-16-21-17(24(22-16)9-10-25)14-3-2-4-15(12-14)26-18(19)20/h2-4,12-13,18,25H,5-11H2,1H3
• InChIKey: SGGJSHOTZCLJPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[3-(difluoromethoxy)phenyl]-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[3-(difluoromethoxy)phenyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl}ethanol
• 别名: 2-{5-[3-(difluoromethoxy)phenyl]-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.385021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44594726
• LogD (pH = 7.4): 1.2401248
• Log P: 2.7703776
• 摩尔折射率: 116.9273 cm^3
• 极化性: 36.328373 Å^3
• 极化表面积: 63.41 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: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.93
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 7