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

• ChemBase编号: 606517
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1c(c(nc2c1cccc2)C)CN1CCC(c2ncon2)CC1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCC(CC1)c1nocn1
• InChI: InChI=1S/C17H19N5O/c1-12-16(20-15-5-3-2-4-14(15)19-12)10-22-8-6-13(7-9-22)17-18-11-23-21-17/h2-5,11,13H,6-10H2,1H3
• InChIKey: IBGBSNLQYKSPQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}quinoxaline
• IUPAC传统名: 2-methyl-3-{[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}quinoxaline
• 别名: 2-methyl-3-{[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}quinoxaline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.34352908
• LogD (pH = 7.4): 1.8618394
• Log P: 2.0932
• 摩尔折射率: 87.0991 cm^3
• 极化性: 34.28381 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 1.08
• LOG S: -1.37
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3