2-methyl-3-{[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl}quinoxaline

• ChemBase编号: 511493
• 分子式: C19H22N4S
• 平均质量: 338.46978
• 单一同位素质量: 338.15651772
• SMILES: n1c(c(nc2c1cccc2)C)CN1CCN(Cc2sccc2)CC1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H22N4S/c1-15-19(21-18-7-3-2-6-17(18)20-15)14-23-10-8-22(9-11-23)13-16-5-4-12-24-16/h2-7,12H,8-11,13-14H2,1H3
• InChIKey: BIVQZRKKOBQXAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl}quinoxaline
• IUPAC传统名: 2-methyl-3-{[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl}quinoxaline
• 别名: 2-methyl-3-{[4-(2-thienylmethyl)piperazin-1-yl]methyl}quinoxaline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6805372
• LogD (pH = 7.4): 2.4065976
• Log P: 2.9377913
• 摩尔折射率: 97.615 cm^3
• 极化性: 39.46344 Å^3
• 极化表面积: 32.26 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: 1.67
• LOG S: -2.09
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4