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

• ChemBase编号: 382349
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C17H22ClN3O2/c1-22-12-13-6-8-21(9-7-13)11-17-19-16(20-23-17)10-14-4-2-3-5-15(14)18/h2-5,13H,6-12H2,1H3
• InChIKey: COCOHJKFBVQVSD-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)-4-(methoxymethyl)piperidine
• IUPAC传统名: 1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(methoxymethyl)piperidine
• 别名: 1-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(methoxymethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5871019
• LogD (pH = 7.4): 2.9655128
• Log P: 3.116823
• 摩尔折射率: 91.9884 cm^3
• 极化性: 34.897858 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.63
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5