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

• ChemBase编号: 420354
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(nc(on1)CN1C(CC=C)(CC=C)CCCC1)c1sccc1
• Canonical SMILES: C=CCC1(CC=C)CCCCN1Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C18H23N3OS/c1-3-9-18(10-4-2)11-5-6-12-21(18)14-16-19-17(20-22-16)15-8-7-13-23-15/h3-4,7-8,13H,1-2,5-6,9-12,14H2
• InChIKey: GFLLVGLTCQGRGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-bis(prop-2-en-1-yl)-1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC传统名: 2,2-bis(prop-2-en-1-yl)-1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• 别名: 2,2-diallyl-1-{[3-(2-thienyl)-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): 1.7203872
• LogD (pH = 7.4): 3.507395
• Log P: 4.558448
• 摩尔折射率: 106.382 cm^3
• 极化性: 36.803455 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.7
• LOG S: -3.49
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7