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

• ChemBase编号: 507816
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC(N2CCCCC2)C1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C18H24N4/c1-14-18(20-17-8-4-3-7-16(17)19-14)13-21-11-15(12-21)22-9-5-2-6-10-22/h3-4,7-8,15H,2,5-6,9-13H2,1H3
• InChIKey: VAWJHRJBHQSTOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}quinoxaline
• IUPAC传统名: 2-methyl-3-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}quinoxaline
• 别名: 2-methyl-3-[(3-piperidin-1-ylazetidin-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): -0.5680076
• LogD (pH = 7.4): 1.198601
• Log P: 2.2105699
• 摩尔折射率: 87.9247 cm^3
• 极化性: 36.047 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: 1.39
• LOG S: -1.54
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3