2,3-dimethyl-6-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]quinoxaline

• ChemBase编号: 335410
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(C2CN(C(=O)c3cc4nc(c(nc4cc3)C)C)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C20H23N5O/c1-13-14(2)23-18-11-15(6-7-17(18)22-13)20(26)25-9-4-5-16(12-25)19-21-8-10-24(19)3/h6-8,10-11,16H,4-5,9,12H2,1-3H3
• InChIKey: NXJUBIQJQHGEKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]quinoxaline
• IUPAC传统名: 2,3-dimethyl-6-[3-(1-methylimidazol-2-yl)piperidine-1-carbonyl]quinoxaline
• 别名: 2,3-dimethyl-6-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}quinoxaline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8312338
• LogD (pH = 7.4): 1.4829061
• Log P: 1.5136915
• 摩尔折射率: 99.4396 cm^3
• 极化性: 39.062878 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.32
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2