2-[4-(6,8-dimethylquinolin-4-yl)-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 721953
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c12c(N3CC(N(Cc4oc(cc4)C)CC3)CCO)ccnc1c(cc(c2)C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)c1ccnc2c1cc(C)cc2C
• InChI: InChI=1S/C23H29N3O2/c1-16-12-17(2)23-21(13-16)22(6-8-24-23)26-10-9-25(19(14-26)7-11-27)15-20-5-4-18(3)28-20/h4-6,8,12-13,19,27H,7,9-11,14-15H2,1-3H3
• InChIKey: ZFXIGXJBYGBZON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6,8-dimethylquinolin-4-yl)-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(6,8-dimethylquinolin-4-yl)-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{4-(6,8-dimethyl-4-quinolinyl)-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.072207704
• LogD (pH = 7.4): 2.231324
• Log P: 3.5268126
• 摩尔折射率: 113.5215 cm^3
• 极化性: 44.151436 Å^3
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.07
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 5