4-[5-(2,3-difluoro-4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

• ChemBase编号: 760285
• 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)c1c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)c1nc(nn1C1CCN(CC1)C)C
• InChI: InChI=1S/C16H20F2N4O/c1-10-19-16(12-4-5-13(23-3)15(18)14(12)17)22(20-10)11-6-8-21(2)9-7-11/h4-5,11H,6-9H2,1-3H3
• InChIKey: BSRSBDGEVBUJCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8629667
• LogD (pH = 7.4): 0.8145807
• Log P: 2.3685193
• 摩尔折射率: 106.2086 cm^3
• 极化性: 31.944761 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.58
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3