6-{2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-2,3-dimethylquinoxaline

• ChemBase编号: 386218
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: C(=O)(N1C(CCn2cncc2)CCCC1)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(N1CCCCC1CCn1cncc1)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C21H25N5O/c1-15-16(2)24-20-13-17(6-7-19(20)23-15)21(27)26-10-4-3-5-18(26)8-11-25-12-9-22-14-25/h6-7,9,12-14,18H,3-5,8,10-11H2,1-2H3
• InChIKey: HYLLUEJRHZZVHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-2,3-dimethylquinoxaline
• IUPAC传统名: 6-{2-[2-(imidazol-1-yl)ethyl]piperidine-1-carbonyl}-2,3-dimethylquinoxaline
• 别名: 6-({2-[2-(1H-imidazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2,3-dimethylquinoxaline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.203928
• LogD (pH = 7.4): 1.6681751
• Log P: 1.736831
• 摩尔折射率: 104.1233 cm^3
• 极化性: 40.988514 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.97
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4