5-methyl-5-phenyl-1-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-one

• ChemBase编号: 617541
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1c(noc1CN1C(=O)CCC(C1)(c1ccccc1)C)C(C)C
• Canonical SMILES: CC(c1noc(n1)CN1CC(C)(CCC1=O)c1ccccc1)C
• InChI: InChI=1S/C18H23N3O2/c1-13(2)17-19-15(23-20-17)11-21-12-18(3,10-9-16(21)22)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3
• InChIKey: PGSAMVUZTZWXHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-phenyl-1-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-one
• IUPAC传统名: 1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-5-phenylpiperidin-2-one
• 别名: 1-[(3-isopropyl-1,2,4-oxadiazol-5-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): 3.4762022
• LogD (pH = 7.4): 3.4762022
• Log P: 3.4762022
• 摩尔折射率: 89.1018 cm^3
• 极化性: 33.84659 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: 2.93
• LOG S: -4.36
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4