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

• ChemBase编号: 404278
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c1(nc(on1)CN1C(c2n(ccn2)C)CCCC1)c1sccc1
• Canonical SMILES: Cn1ccnc1C1CCCCN1Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C16H19N5OS/c1-20-9-7-17-16(20)12-5-2-3-8-21(12)11-14-18-15(19-22-14)13-6-4-10-23-13/h4,6-7,9-10,12H,2-3,5,8,11H2,1H3
• InChIKey: CXUJXUZCZIQPBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-imidazol-2-yl)-1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC传统名: 2-(1-methylimidazol-2-yl)-1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• 别名: 2-(1-methyl-1H-imidazol-2-yl)-1-{[3-(2-thienyl)-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): 2.165027
• LogD (pH = 7.4): 2.807457
• Log P: 2.8288853
• 摩尔折射率: 100.5232 cm^3
• 极化性: 34.4198 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.92
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4