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

• ChemBase编号: 342999
• 分子式: C22H24ClN3O3
• 平均质量: 413.89726
• 单一同位素质量: 413.15061932
• SMILES: n1c(noc1CN1CC(COc2cc(OC)ccc2)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)Cc1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C22H24ClN3O3/c1-27-19-8-3-9-20(12-19)28-15-16-5-4-10-26(13-16)14-21-24-22(25-29-21)17-6-2-7-18(23)11-17/h2-3,6-9,11-12,16H,4-5,10,13-15H2,1H3
• InChIKey: GWIIGJCQAJEFMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(3-methoxyphenoxymethyl)piperidine
• IUPAC传统名: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(3-methoxyphenoxymethyl)piperidine
• 别名: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-[(3-methoxyphenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8679037
• LogD (pH = 7.4): 4.4424014
• Log P: 4.720988
• 摩尔折射率: 123.9263 cm^3
• 极化性: 44.05995 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 4.78
• LOG S: -4.34
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6