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

• ChemBase编号: 547673
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(C(=O)N2CCN(c3cc(OC)ccc3)CC2)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)c1cc2cc(C)ccc2nc1C
• InChI: InChI=1S/C23H25N3O2/c1-16-7-8-22-18(13-16)14-21(17(2)24-22)23(27)26-11-9-25(10-12-26)19-5-4-6-20(15-19)28-3/h4-8,13-15H,9-12H2,1-3H3
• InChIKey: JNDNNDWEKGSPTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2,6-dimethylquinoline
• IUPAC传统名: 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2,6-dimethylquinoline
• 别名: 3-{[4-(3-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): 3.6385624
• LogD (pH = 7.4): 3.654052
• Log P: 3.654253
• 摩尔折射率: 111.4956 cm^3
• 极化性: 43.21187 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: -5.15
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2