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

• ChemBase编号: 438771
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: n1n(cc(n1)c1ccc(cc1)F)C1CCN(C(=O)Nc2c(C)cccc2)CC1
• Canonical SMILES: Fc1ccc(cc1)c1nnn(c1)C1CCN(CC1)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C21H22FN5O/c1-15-4-2-3-5-19(15)23-21(28)26-12-10-18(11-13-26)27-14-20(24-25-27)16-6-8-17(22)9-7-16/h2-9,14,18H,10-13H2,1H3,(H,23,28)
• InChIKey: AGKMSWOVWMVARW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8708277
• LogD (pH = 7.4): 3.8708282
• Log P: 3.8708284
• 摩尔折射率: 118.1943 cm^3
• 极化性: 40.872093 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.86
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3