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

• ChemBase编号: 415391
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: n1c(onc1CCC(C)C)CN1C(CC=C)(CC=C)CCCC1
• Canonical SMILES: C=CCC1(CC=C)CCCCN1Cc1onc(n1)CCC(C)C
• InChI: InChI=1S/C19H31N3O/c1-5-11-19(12-6-2)13-7-8-14-22(19)15-18-20-17(21-23-18)10-9-16(3)4/h5-6,16H,1-2,7-15H2,3-4H3
• InChIKey: LAZCNBUGSWIWNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1297386
• LogD (pH = 7.4): 3.9212546
• Log P: 4.8728566
• 摩尔折射率: 97.0829 cm^3
• 极化性: 36.981945 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 4.96
• LOG S: -3.6
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 8