1-(3,3-diphenylpiperidin-1-yl)-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 414643
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(CC(c2ccccc2)(c2ccccc2)CCC1)C(=O)CCCn1ncnc1
• Canonical SMILES: O=C(N1CCCC(C1)(c1ccccc1)c1ccccc1)CCCn1cncn1
• InChI: InChI=1S/C23H26N4O/c28-22(13-7-16-27-19-24-18-25-27)26-15-8-14-23(17-26,20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-6,9-12,18-19H,7-8,13-17H2
• InChIKey: OFVCUEFXQGYWPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,3-diphenylpiperidin-1-yl)-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-(3,3-diphenylpiperidin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 3,3-diphenyl-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2193556
• LogD (pH = 7.4): 3.2195976
• Log P: 3.2196007
• 摩尔折射率: 132.9862 cm^3
• 极化性: 42.499226 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -5.0
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6