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

• ChemBase编号: 847234
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1CCC(CC1)CCCOC
• Canonical SMILES: COCCCC1CCN(CC1)Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C19H26ClN3O2/c1-24-12-4-5-15-8-10-23(11-9-15)14-19-21-18(22-25-19)13-16-6-2-3-7-17(16)20/h2-3,6-7,15H,4-5,8-14H2,1H3
• InChIKey: LNQAOYDNKDXIQC-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-(3-methoxypropyl)piperidine
• IUPAC传统名: 1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(3-methoxypropyl)piperidine
• 别名: 1-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(3-methoxypropyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2176764
• LogD (pH = 7.4): 3.6863203
• Log P: 3.8843315
• 摩尔折射率: 101.2674 cm^3
• 极化性: 38.571053 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.35
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7