2-{4-[(8-methoxyquinolin-2-yl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 639735
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(CN(Cc2nc3c(OC)cccc3cc2)CC1)CCO)CC=C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1ccc2c(n1)c(OC)ccc2
• InChI: InChI=1S/C22H31N3O2/c1-17(2)9-11-25-13-12-24(16-20(25)10-14-26)15-19-8-7-18-5-4-6-21(27-3)22(18)23-19/h4-9,20,26H,10-16H2,1-3H3
• InChIKey: LWUREDYSBKOWTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(8-methoxyquinolin-2-yl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(8-methoxyquinolin-2-yl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(8-methoxy-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): 0.09657949
• LogD (pH = 7.4): 1.8673788
• Log P: 2.6340883
• 摩尔折射率: 110.4592 cm^3
• 极化性: 44.312088 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.88
• LOG S: -2.16
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6