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

• ChemBase编号: 770323
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)Cc1nnc(o1)CC
• Canonical SMILES: CCc1nnc(o1)CN1CC(C)(CCC1=O)c1ccccc1
• InChI: InChI=1S/C17H21N3O2/c1-3-14-18-19-15(22-14)11-20-12-17(2,10-9-16(20)21)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3
• InChIKey: JUJMXLVMWREVGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5680928
• LogD (pH = 7.4): 1.568093
• Log P: 1.568093
• 摩尔折射率: 84.6531 cm^3
• 极化性: 32.00849 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: 2.58
• LOG S: -3.23
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4