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

• ChemBase编号: 686776
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(nc(no1)CC1CCN(CC1)C)C1N(CC=C)CCC1
• Canonical SMILES: C=CCN1CCCC1c1onc(n1)CC1CCN(CC1)C
• InChI: InChI=1S/C16H26N4O/c1-3-8-20-9-4-5-14(20)16-17-15(18-21-16)12-13-6-10-19(2)11-7-13/h3,13-14H,1,4-12H2,2H3
• InChIKey: SQHLINQETJRENT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.198729
• LogD (pH = 7.4): 0.7425359
• Log P: 2.30033
• 摩尔折射率: 85.9186 cm^3
• 极化性: 32.489464 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -1.62
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5