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

• ChemBase编号: 689927
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1c(C2CN(C(=O)CC2)CCc2ccc(cc2)OC)onc1C(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)c1onc(n1)C(C)C
• InChI: InChI=1S/C19H25N3O3/c1-13(2)18-20-19(25-21-18)15-6-9-17(23)22(12-15)11-10-14-4-7-16(24-3)8-5-14/h4-5,7-8,13,15H,6,9-12H2,1-3H3
• InChIKey: BSILXUIAUQZNIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.192506
• LogD (pH = 7.4): 3.192506
• Log P: 3.1925063
• 摩尔折射率: 95.9692 cm^3
• 极化性: 36.37796 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.73
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6