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

• ChemBase编号: 762804
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)Cc1nnc(o1)C
• Canonical SMILES: O=C1CCC(CN1Cc1nnc(o1)C)(C)c1ccccc1
• InChI: InChI=1S/C16H19N3O2/c1-12-17-18-14(21-12)10-19-11-16(2,9-8-15(19)20)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3
• InChIKey: FSQROVYFBNBYFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-phenylpiperidin-2-one
• IUPAC传统名: 5-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-phenylpiperidin-2-one
• 别名: 5-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)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): 0.867557
• LogD (pH = 7.4): 0.8675571
• Log P: 0.8675571
• 摩尔折射率: 80.0262 cm^3
• 极化性: 30.171095 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.71
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3