6-[4-(2-fluorophenoxy)piperidine-1-carbonyl]-2,3-dimethylquinoxaline

• ChemBase编号: 437954
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: C(=O)(N1CCC(Oc2c(F)cccc2)CC1)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N1CCC(CC1)Oc1ccccc1F
• InChI: InChI=1S/C22H22FN3O2/c1-14-15(2)25-20-13-16(7-8-19(20)24-14)22(27)26-11-9-17(10-12-26)28-21-6-4-3-5-18(21)23/h3-8,13,17H,9-12H2,1-2H3
• InChIKey: JWFYZNNGHZYZSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(2-fluorophenoxy)piperidine-1-carbonyl]-2,3-dimethylquinoxaline
• IUPAC传统名: 6-[4-(2-fluorophenoxy)piperidine-1-carbonyl]-2,3-dimethylquinoxaline
• 别名: 6-{[4-(2-fluorophenoxy)-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): 2.6546483
• LogD (pH = 7.4): 2.6547234
• Log P: 2.6547244
• 摩尔折射率: 103.7058 cm^3
• 极化性: 40.814796 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.25
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3