2,3-dimethyl-6-[2-(pyridin-3-yl)piperidine-1-carbonyl]quinoxaline

• ChemBase编号: 453527
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)C(c2cnccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C21H22N4O/c1-14-15(2)24-19-12-16(8-9-18(19)23-14)21(26)25-11-4-3-7-20(25)17-6-5-10-22-13-17/h5-6,8-10,12-13,20H,3-4,7,11H2,1-2H3
• InChIKey: DRIKJSXEWPATKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-[2-(pyridin-3-yl)piperidine-1-carbonyl]quinoxaline
• IUPAC传统名: 2,3-dimethyl-6-[2-(pyridin-3-yl)piperidine-1-carbonyl]quinoxaline
• 别名: 2,3-dimethyl-6-{[2-(3-pyridinyl)-1-piperidinyl]carbonyl}quinoxaline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2080827
• LogD (pH = 7.4): 2.2757912
• Log P: 2.276745
• 摩尔折射率: 99.7731 cm^3
• 极化性: 39.599575 Å^3
• 极化表面积: 58.98 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: 1.56
• LOG S: -1.76
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2