2-{4-[(6-ethoxyquinolin-2-yl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 529013
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(CN(Cc2nc3c(cc(cc3)OCC)cc2)CC1)CCO)CC=C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1ccc2c(n1)ccc(c2)OCC
• InChI: InChI=1S/C23H33N3O2/c1-4-28-22-7-8-23-19(15-22)5-6-20(24-23)16-25-12-13-26(11-9-18(2)3)21(17-25)10-14-27/h5-9,15,21,27H,4,10-14,16-17H2,1-3H3
• InChIKey: UUMZKTQBLAEJPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-ethoxyquinolin-2-yl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(6-ethoxyquinolin-2-yl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(6-ethoxy-2-quinolinyl)methyl]-1-(3-methyl-2-buten-1-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43134314
• LogD (pH = 7.4): 2.2065818
• Log P: 2.9908962
• 摩尔折射率: 115.2078 cm^3
• 极化性: 46.15153 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.41
• LOG S: -2.71
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6