N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 555234
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NCC1CN(Cc3occc3)CCC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C22H26N4O2/c1-15-16(2)25-21-11-18(7-8-20(21)24-15)22(27)23-12-17-5-3-9-26(13-17)14-19-6-4-10-28-19/h4,6-8,10-11,17H,3,5,9,12-14H2,1-2H3,(H,23,27)
• InChIKey: GVCGWJZUFCLSCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}-2,3-dimethylquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.809657
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79674
• LogD (pH = 7.4): 0.9730111
• Log P: 1.9498184
• 摩尔折射率: 107.7823 cm^3
• 极化性: 42.56185 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.95
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5