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

• ChemBase编号: 862210
• 分子式: C16H20ClN3O
• 平均质量: 305.8025
• 单一同位素质量: 305.12948996
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C16H20ClN3O/c1-12-5-4-8-20(10-12)11-16-18-15(19-21-16)9-13-6-2-3-7-14(13)17/h2-3,6-7,12H,4-5,8-11H2,1H3
• InChIKey: LWGNUNBNWQKDPN-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)-3-methylpiperidine
• IUPAC传统名: 1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3-methylpiperidine
• 别名: 1-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.13481
• LogD (pH = 7.4): 3.6897454
• Log P: 3.950522
• 摩尔折射率: 85.3085 cm^3
• 极化性: 32.34858 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.59
• LOG S: -2.98
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4