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

• ChemBase编号: 349698
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(noc1CN1C(c2n(ccn2)C)CCCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCCCC1c1nccn1C
• InChI: InChI=1S/C19H23N5O2/c1-23-12-10-20-19(23)16-5-3-4-11-24(16)13-17-21-18(22-26-17)14-6-8-15(25-2)9-7-14/h6-10,12,16H,3-5,11,13H2,1-2H3
• InChIKey: SHLZAWNZYJZEBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(1-methylimidazol-2-yl)piperidine
• 别名: 1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2206864
• LogD (pH = 7.4): 2.9654195
• Log P: 2.9931703
• 摩尔折射率: 110.0965 cm^3
• 极化性: 38.243702 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.75
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 4