1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,2-bis(prop-2-en-1-yl)piperidine

• ChemBase编号: 708120
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1c(noc1CN1C(CC=C)(CC=C)CCCC1)c1ccc(cc1)OC
• Canonical SMILES: C=CCC1(CC=C)CCCCN1Cc1onc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C21H27N3O2/c1-4-12-21(13-5-2)14-6-7-15-24(21)16-19-22-20(23-26-19)17-8-10-18(25-3)11-9-17/h4-5,8-11H,1-2,6-7,12-16H2,3H3
• InChIKey: UNEFZVAVDTWVPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,2-bis(prop-2-en-1-yl)piperidine
• IUPAC传统名: 1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,2-bis(prop-2-en-1-yl)piperidine
• 别名: 2,2-diallyl-1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.592828
• LogD (pH = 7.4): 3.3183672
• Log P: 4.722733
• 摩尔折射率: 115.9553 cm^3
• 极化性: 40.65255 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 4.85
• LOG S: -3.35
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7