4-[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]-N-(2-methylphenyl)piperidine-1-carboxamide

• ChemBase编号: 626791
• 分子式: C21H21F2N5O
• 平均质量: 397.4211464
• 单一同位素质量: 397.17141676
• SMILES: n1n(cc(n1)c1cc(cc(c1)F)F)C1CCN(C(=O)Nc2c(C)cccc2)CC1
• Canonical SMILES: Fc1cc(F)cc(c1)c1nnn(c1)C1CCN(CC1)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C21H21F2N5O/c1-14-4-2-3-5-19(14)24-21(29)27-8-6-18(7-9-27)28-13-20(25-26-28)15-10-16(22)12-17(23)11-15/h2-5,10-13,18H,6-9H2,1H3,(H,24,29)
• InChIKey: WRFNQRMSBAIVPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]-N-(2-methylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-[4-(3,5-difluorophenyl)-1,2,3-triazol-1-yl]-N-(2-methylphenyl)piperidine-1-carboxamide
• 别名: 4-[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]-N-(2-methylphenyl)piperidine-1-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -4.11

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.6085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0135293
• LogD (pH = 7.4): 4.0135303
• Log P: 4.0135303
• 摩尔折射率: 118.4107 cm^3
• 极化性: 40.55988 Å^3
• 极化表面积: 63.05 Å^2