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

• ChemBase编号: 341975
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: N1(CC(CCC1=O)(c1ccccc1)c1ccccc1)Cc1nnc(o1)C
• Canonical SMILES: O=C1CCC(CN1Cc1nnc(o1)C)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H21N3O2/c1-16-22-23-19(26-16)14-24-15-21(13-12-20(24)25,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11H,12-15H2,1H3
• InChIKey: PBCQQDCZEDIHLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.001361
• LogD (pH = 7.4): 2.0013611
• Log P: 2.0013611
• 摩尔折射率: 110.6156 cm^3
• 极化性: 37.909256 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.76
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4