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

• ChemBase编号: 757279
• 分子式: C21H22FN5O2
• 平均质量: 395.4300832
• 单一同位素质量: 395.17575319
• SMILES: n1n(cc(n1)c1ccc(cc1)F)C1CCN(C(=O)Nc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)NC(=O)N1CCC(CC1)n1nnc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C21H22FN5O2/c1-29-19-8-6-17(7-9-19)23-21(28)26-12-10-18(11-13-26)27-14-20(24-25-27)15-2-4-16(22)5-3-15/h2-9,14,18H,10-13H2,1H3,(H,23,28)
• InChIKey: NPQXRFZRDHTSJX-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-(4-methoxyphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-N-(4-methoxyphenyl)piperidine-1-carboxamide
• 别名: 4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-N-(4-methoxyphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.045281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.199735
• LogD (pH = 7.4): 3.1997356
• Log P: 3.1997359
• 摩尔折射率: 119.6163 cm^3
• 极化性: 41.63332 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -4.11
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4