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

• ChemBase编号: 831367
• 分子式: C20H25ClN4O2
• 平均质量: 388.8911
• 单一同位素质量: 388.16660374
• SMILES: n1c(noc1CN1CCC(CCN2C(=O)CCC2)CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C20H25ClN4O2/c21-17-5-3-16(4-6-17)20-22-18(27-23-20)14-24-11-7-15(8-12-24)9-13-25-10-1-2-19(25)26/h3-6,15H,1-2,7-14H2
• InChIKey: AWCXFERSSVYOCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.99946946
• LogD (pH = 7.4): 2.687154
• Log P: 3.115375
• 摩尔折射率: 116.8733 cm^3
• 极化性: 40.97051 Å^3
• 极化表面积: 62.47 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: 2.76
• LOG S: -2.65
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6