2-methyl-3-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}quinoxaline

• ChemBase编号: 415016
• 分子式: C19H26N4S
• 平均质量: 342.50154
• 单一同位素质量: 342.18781785
• SMILES: n1c(c(nc2c1cccc2)C)CN1CCC(N2CCSCC2)CC1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H26N4S/c1-15-19(21-18-5-3-2-4-17(18)20-15)14-22-8-6-16(7-9-22)23-10-12-24-13-11-23/h2-5,16H,6-14H2,1H3
• InChIKey: RYDLEFBKLMVDHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}quinoxaline
• IUPAC传统名: 2-methyl-3-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}quinoxaline
• 别名: 2-methyl-3-[(4-thiomorpholin-4-ylpiperidin-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): -2.0187156
• LogD (pH = 7.4): 0.013208933
• Log P: 1.8412821
• 摩尔折射率: 100.8736 cm^3
• 极化性: 40.940666 Å^3
• 极化表面积: 32.26 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: 2.22
• LOG S: -2.58
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3