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

• ChemBase编号: 371003
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1c(onc1COc1ccccc1)CN1C(CC=C)(CC=C)CCCC1
• Canonical SMILES: C=CCC1(CC=C)CCCCN1Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-3-12-21(13-4-2)14-8-9-15-24(21)16-20-22-19(23-26-20)17-25-18-10-6-5-7-11-18/h3-7,10-11H,1-2,8-9,12-17H2
• InChIKey: SMTMHYAXNOCDME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,2-bis(prop-2-en-1-yl)piperidine
• IUPAC传统名: 1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,2-bis(prop-2-en-1-yl)piperidine
• 别名: 2,2-diallyl-1-{[3-(phenoxymethyl)-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): 1.9853672
• LogD (pH = 7.4): 3.771433
• Log P: 4.5636168
• 摩尔折射率: 104.6675 cm^3
• 极化性: 39.960003 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.39
• LOG S: -3.43
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 9