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

• ChemBase编号: 550962
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: n1c(noc1CN1C(CCOC)CCCC1)c1ccc(cc1)OC
• Canonical SMILES: COCCC1CCCCN1Cc1onc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C18H25N3O3/c1-22-12-10-15-5-3-4-11-21(15)13-17-19-18(20-24-17)14-6-8-16(23-2)9-7-14/h6-9,15H,3-5,10-13H2,1-2H3
• InChIKey: UXBMWTXZQWCDBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.38021004
• LogD (pH = 7.4): 2.155756
• Log P: 2.8612714
• 摩尔折射率: 104.1392 cm^3
• 极化性: 36.292206 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: 2.87
• LOG S: -1.6
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5