4-phenyl-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperidine-4-carbonitrile

• ChemBase编号: 845249
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1nnn(c1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H19N5O/c22-16-21(17-7-3-1-4-8-17)11-13-25(14-12-21)20(27)19-15-26(24-23-19)18-9-5-2-6-10-18/h1-10,15H,11-14H2
• InChIKey: YEEUHFKCASPITC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperidine-4-carbonitrile
• IUPAC传统名: 4-phenyl-1-(1-phenyl-1,2,3-triazole-4-carbonyl)piperidine-4-carbonitrile
• 别名: 4-phenyl-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-4-piperidinecarbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.182909
• LogD (pH = 7.4): 3.182909
• Log P: 3.182909
• 摩尔折射率: 103.2337 cm^3
• 极化性: 39.12249 Å^3
• 极化表面积: 74.81 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: 1.65
• LOG S: -3.48
• 极化表面积: 74.81 Å^2
• 可自由旋转的化学键: 3