N-(4-cyanophenyl)-4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

• ChemBase编号: 861219
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1n(cc(n1)c1ccccc1)C1CCN(C(=O)Nc2ccc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(cc1)NC(=O)N1CCC(CC1)n1nnc(c1)c1ccccc1
• InChI: InChI=1S/C21H20N6O/c22-14-16-6-8-18(9-7-16)23-21(28)26-12-10-19(11-13-26)27-15-20(24-25-27)17-4-2-1-3-5-17/h1-9,15,19H,10-13H2,(H,23,28)
• InChIKey: CHXHKOBSSHRTQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-cyanophenyl)-4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-cyanophenyl)-4-(4-phenyl-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• 别名: N-(4-cyanophenyl)-4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.125134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0708003
• LogD (pH = 7.4): 3.0708005
• Log P: 3.0708013
• 摩尔折射率: 118.6583 cm^3
• 极化性: 41.290714 Å^3
• 极化表面积: 86.84 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: 1
• Log P: 2.23
• LOG S: -4.08
• 极化表面积: 86.84 Å^2
• 可自由旋转的化学键: 3