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

• ChemBase编号: 856596
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1c(noc1CN1CCC(CCN2C(=O)CCC2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C21H28N4O3/c1-27-18-6-4-17(5-7-18)21-22-19(28-23-21)15-24-12-8-16(9-13-24)10-14-25-11-2-3-20(25)26/h4-7,16H,2-3,8-15H2,1H3
• InChIKey: CXMOLXIRPDVVGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.23944636
• LogD (pH = 7.4): 1.927044
• Log P: 2.3551028
• 摩尔折射率: 118.5317 cm^3
• 极化性: 41.60905 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.09
• LOG S: -1.65
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6