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

• ChemBase编号: 671565
• 分子式: C16H20F2N4O
• 平均质量: 322.3530064
• 单一同位素质量: 322.16051772
• SMILES: c1(n(nc(n1)C)C1CCN(CC1)C)c1cc(OC(F)F)ccc1
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1cccc(c1)OC(F)F)C
• InChI: InChI=1S/C16H20F2N4O/c1-11-19-15(12-4-3-5-14(10-12)23-16(17)18)22(20-11)13-6-8-21(2)9-7-13/h3-5,10,13,16H,6-9H2,1-2H3
• InChIKey: QZFPDTSCQRYJTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.91
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.77

JChem

• 摩尔折射率: 105.7847 cm^3
• 极化性: 32.005642 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3518177
• LogD (pH = 7.4): 1.3251178
• Log P: 2.880792