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

• ChemBase编号: 340654
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1c(onc1COc1ccccc1)CN1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C21H28N4O3/c26-21-10-6-13-24(21)14-11-17-7-4-5-12-25(17)15-20-22-19(23-28-20)16-27-18-8-2-1-3-9-18/h1-3,8-9,17H,4-7,10-16H2
• InChIKey: TYPASGCAPUUPHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• 别名: 1-[2-(1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-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): 0.8218852
• LogD (pH = 7.4): 2.175405
• Log P: 2.316216
• 摩尔折射率: 106.9935 cm^3
• 极化性: 40.936016 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.12
• LOG S: -1.32
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8