1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(1,2,4-oxadiazol-3-yl)piperidine

• ChemBase编号: 493245
• 分子式: C16H20ClN3O3
• 平均质量: 337.8013
• 单一同位素质量: 337.1193192
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN1CCC(c2ncon2)CC1
• Canonical SMILES: COc1c(CN2CCC(CC2)c2nocn2)cc(cc1OC)Cl
• InChI: InChI=1S/C16H20ClN3O3/c1-21-14-8-13(17)7-12(15(14)22-2)9-20-5-3-11(4-6-20)16-18-10-23-19-16/h7-8,10-11H,3-6,9H2,1-2H3
• InChIKey: DMWNFBNCCPNORY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(1,2,4-oxadiazol-3-yl)piperidine
• IUPAC传统名: 1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(1,2,4-oxadiazol-3-yl)piperidine
• 别名: 1-(5-chloro-2,3-dimethoxybenzyl)-4-(1,2,4-oxadiazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0788064
• LogD (pH = 7.4): 2.4497511
• Log P: 2.5978196
• 摩尔折射率: 89.3686 cm^3
• 极化性: 33.754868 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.53
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5