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

• ChemBase编号: 417937
• 分子式: C17H23ClN4O3
• 平均质量: 366.84252
• 单一同位素质量: 366.1458683
• SMILES: n1c(noc1C)CN1CCN(Cc2c(c(cc(c2)Cl)OC)OC)CC1
• Canonical SMILES: COc1c(CN2CCN(CC2)Cc2noc(n2)C)cc(cc1OC)Cl
• InChI: InChI=1S/C17H23ClN4O3/c1-12-19-16(20-25-12)11-22-6-4-21(5-7-22)10-13-8-14(18)9-15(23-2)17(13)24-3/h8-9H,4-7,10-11H2,1-3H3
• InChIKey: SGWLZFAODXSSKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3481022
• LogD (pH = 7.4): 2.1024547
• Log P: 2.1292057
• 摩尔折射率: 97.5621 cm^3
• 极化性: 37.11491 Å^3
• 极化表面积: 63.86 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: 7
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.24
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 6