3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2,6-dimethylquinoline

• ChemBase编号: 770533
• 分子式: C22H22FN3O
• 平均质量: 363.4279832
• 单一同位素质量: 363.17469056
• SMILES: c1(C(=O)N2CCN(c3ccc(cc3)F)CC2)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2cc(C)ccc2nc1C
• InChI: InChI=1S/C22H22FN3O/c1-15-3-8-21-17(13-15)14-20(16(2)24-21)22(27)26-11-9-25(10-12-26)19-6-4-18(23)5-7-19/h3-8,13-14H,9-12H2,1-2H3
• InChIKey: STKFKDITXVTIGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2,6-dimethylquinoline
• IUPAC传统名: 3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2,6-dimethylquinoline
• 别名: 3-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-2,6-dimethylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.938333
• LogD (pH = 7.4): 3.9544175
• Log P: 3.954626
• 摩尔折射率: 105.2488 cm^3
• 极化性: 40.32534 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 3.54
• LOG S: -6.57
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2