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

• ChemBase编号: 865205
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: c1(nc(on1)CN1C(COC)CCCC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COCC1CCCCN1Cc1onc(n1)c1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C19H27N3O5/c1-23-12-13-7-5-6-10-22(13)11-16-20-19(21-27-16)14-8-9-15(24-2)18(26-4)17(14)25-3/h8-9,13H,5-7,10-12H2,1-4H3
• InChIKey: LUTMKFVIUODRME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.51752687
• LogD (pH = 7.4): 2.104851
• Log P: 2.3960476
• 摩尔折射率: 112.2002 cm^3
• 极化性: 39.525047 Å^3
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.47
• LOG S: -1.62
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 4