2,6-dimethyl-3-[4-(4-methylphenyl)piperazine-1-carbonyl]quinoline

• ChemBase编号: 713522
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: c1(C(=O)N2CCN(c3ccc(cc3)C)CC2)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2cc(C)ccc2nc1C
• InChI: InChI=1S/C23H25N3O/c1-16-4-7-20(8-5-16)25-10-12-26(13-11-25)23(27)21-15-19-14-17(2)6-9-22(19)24-18(21)3/h4-9,14-15H,10-13H2,1-3H3
• InChIKey: DATWPFNLLBORAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3003626
• LogD (pH = 7.4): 4.325026
• Log P: 4.3253455
• 摩尔折射率: 110.0736 cm^3
• 极化性: 42.484974 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: 3.73
• LOG S: -5.96
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2