3,3-diphenyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine

• ChemBase编号: 575494
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1(C(=O)N2CC(c3ccccc3)(c3ccccc3)CCC2)ncn[nH]1
• Canonical SMILES: O=C(c1ncn[nH]1)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H20N4O/c25-19(18-21-15-22-23-18)24-13-7-12-20(14-24,16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,15H,7,12-14H2,(H,21,22,23)
• InChIKey: IOQXNOUGCLQGCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-diphenyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine
• IUPAC传统名: 3,3-diphenyl-1-(2H-1,2,4-triazole-3-carbonyl)piperidine
• 别名: 3,3-diphenyl-1-(1H-1,2,4-triazol-5-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 6.164527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.044573
• LogD (pH = 7.4): 2.0198066
• Log P: 3.1273952
• 摩尔折射率: 108.9646 cm^3
• 极化性: 36.7634 Å^3
• 极化表面积: 61.88 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: 2.47
• LOG S: -3.99
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3