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

• ChemBase编号: 827441
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1c(C2CN(C(=O)CC2)CCc2ccc(cc2)OC)onc1C
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)c1onc(n1)C
• InChI: InChI=1S/C17H21N3O3/c1-12-18-17(23-19-12)14-5-8-16(21)20(11-14)10-9-13-3-6-15(22-2)7-4-13/h3-4,6-7,14H,5,8-11H2,1-2H3
• InChIKey: IRMDKYRLXBEIBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0068746
• LogD (pH = 7.4): 2.0068748
• Log P: 2.0068748
• 摩尔折射率: 86.7678 cm^3
• 极化性: 32.706886 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.77
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5