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

• ChemBase编号: 439478
• 分子式: C17H22ClN3O
• 平均质量: 319.82908
• 单一同位素质量: 319.14514002
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C17H22ClN3O/c1-2-14-8-5-6-10-21(14)12-17-19-16(20-22-17)11-13-7-3-4-9-15(13)18/h3-4,7,9,14H,2,5-6,8,10-12H2,1H3
• InChIKey: YBMLEWBAYFLSFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.405286
• LogD (pH = 7.4): 4.0755496
• Log P: 4.473325
• 摩尔折射率: 89.7797 cm^3
• 极化性: 34.186993 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 4.12
• LOG S: -2.93
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4