2-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}-3-methylquinoxaline

• ChemBase编号: 356384
• 分子式: C19H20ClN5
• 平均质量: 353.8486
• 单一同位素质量: 353.14072335
• SMILES: n1c(c(nc2c1cccc2)C)CN1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C19H20ClN5/c1-14-18(23-17-5-3-2-4-16(17)22-14)13-24-8-10-25(11-9-24)19-7-6-15(20)12-21-19/h2-7,12H,8-11,13H2,1H3
• InChIKey: XGDFSMAIJYPGSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}-3-methylquinoxaline
• IUPAC传统名: 2-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}-3-methylquinoxaline
• 别名: 2-{[4-(5-chloro-2-pyridinyl)-1-piperazinyl]methyl}-3-methylquinoxaline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1214962
• LogD (pH = 7.4): 3.119796
• Log P: 3.1723866
• 摩尔折射率: 99.5724 cm^3
• 极化性: 39.52927 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.25
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3