1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5,5-diphenylpiperidin-2-one

• ChemBase编号: 512137
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: N1(CC(CCC1=O)(c1ccccc1)c1ccccc1)Cc1nc([nH]n1)C
• Canonical SMILES: O=C1CCC(CN1Cc1n[nH]c(n1)C)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H22N4O/c1-16-22-19(24-23-16)14-25-15-21(13-12-20(25)26,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11H,12-15H2,1H3,(H,22,23,24)
• InChIKey: SENISOBTPLWDMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5,5-diphenylpiperidin-2-one
• IUPAC传统名: 1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5,5-diphenylpiperidin-2-one
• 别名: 1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5,5-diphenylpiperidin-2-one

理论计算性质

JChem

• Acid pKa: 9.043919
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2911975
• LogD (pH = 7.4): 3.2821746
• Log P: 3.2916512
• 摩尔折射率: 112.7352 cm^3
• 极化性: 38.73024 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.01
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4