3-(1-butyl-1H-imidazol-2-yl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidine

• ChemBase编号: 510813
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c(noc1c1ccccc1)N1CC(c2n(ccn2)CCCC)CCC1
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C20H25N5O/c1-2-3-12-24-14-11-21-18(24)17-10-7-13-25(15-17)20-22-19(26-23-20)16-8-5-4-6-9-16/h4-6,8-9,11,14,17H,2-3,7,10,12-13,15H2,1H3
• InChIKey: WUVNKAXOQXXNOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-butyl-1H-imidazol-2-yl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidine
• IUPAC传统名: 3-(1-butylimidazol-2-yl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidine
• 别名: 3-(1-butyl-1H-imidazol-2-yl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5124078
• LogD (pH = 7.4): 4.328763
• Log P: 4.440651
• 摩尔折射率: 113.9583 cm^3
• 极化性: 38.941154 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.57
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6