1-(5-chloro-2-methylphenyl)-4-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

• ChemBase编号: 515375
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: n1c(noc1CN1CCN(c2cc(ccc2C)Cl)CC1)c1ncccc1
• Canonical SMILES: Clc1ccc(c(c1)N1CCN(CC1)Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C19H20ClN5O/c1-14-5-6-15(20)12-17(14)25-10-8-24(9-11-25)13-18-22-19(23-26-18)16-4-2-3-7-21-16/h2-7,12H,8-11,13H2,1H3
• InChIKey: TVTFAQUPTPKOLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-methylphenyl)-4-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-(5-chloro-2-methylphenyl)-4-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• 别名: 1-(5-chloro-2-methylphenyl)-4-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.393953
• LogD (pH = 7.4): 4.252361
• Log P: 4.28829
• 摩尔折射率: 113.8206 cm^3
• 极化性: 39.196182 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.89
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4