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

• ChemBase编号: 482105
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: c1(nc(on1)CN1C(CCc2ccccc2)CCCC1)c1sccc1
• Canonical SMILES: C1CCN(C(C1)CCc1ccccc1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C20H23N3OS/c1-2-7-16(8-3-1)11-12-17-9-4-5-13-23(17)15-19-21-20(22-24-19)18-10-6-14-25-18/h1-3,6-8,10,14,17H,4-5,9,11-13,15H2
• InChIKey: WVSUSAKFWHBFHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenylethyl)-1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC传统名: 2-(2-phenylethyl)-1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• 别名: 2-(2-phenylethyl)-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): 2.670218
• LogD (pH = 7.4): 4.4473624
• Log P: 5.1633763
• 摩尔折射率: 112.6256 cm^3
• 极化性: 39.439262 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.98
• LOG S: -4.06
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6