2,8-dimethyl-4-{4-[2-(1H-pyrrol-1-yl)ethyl]piperazine-1-carbonyl}quinoline

• ChemBase编号: 705942
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(C(=O)N2CCN(CC2)CCn2cccc2)c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1cc(C(=O)N2CCN(CC2)CCn2cccc2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H26N4O/c1-17-6-5-7-19-20(16-18(2)23-21(17)19)22(27)26-14-12-25(13-15-26)11-10-24-8-3-4-9-24/h3-9,16H,10-15H2,1-2H3
• InChIKey: MSJOSOCDBGYWFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-4-{4-[2-(1H-pyrrol-1-yl)ethyl]piperazine-1-carbonyl}quinoline
• IUPAC传统名: 2,8-dimethyl-4-{4-[2-(pyrrol-1-yl)ethyl]piperazine-1-carbonyl}quinoline
• 别名: 2,8-dimethyl-4-({4-[2-(1H-pyrrol-1-yl)ethyl]-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): 1.2453042
• LogD (pH = 7.4): 2.7815678
• Log P: 3.0260851
• 摩尔折射率: 108.2784 cm^3
• 极化性: 42.406 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.99
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4