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

• ChemBase编号: 669167
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(C(=O)N2CCN(c3ccc(cc3)OC)CC2)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2cc(C)ccc2nc1C
• InChI: InChI=1S/C23H25N3O2/c1-16-4-9-22-18(14-16)15-21(17(2)24-22)23(27)26-12-10-25(11-13-26)19-5-7-20(28-3)8-6-19/h4-9,14-15H,10-13H2,1-3H3
• InChIKey: MRICIZJQTSTVBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.625733
• LogD (pH = 7.4): 3.6538877
• Log P: 3.654253
• 摩尔折射率: 111.4956 cm^3
• 极化性: 43.21067 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -5.16
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2