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

• ChemBase编号: 528976
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(CN(Cc2nc3c(OC)cccc3cc2)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccc2c(n1)c(OC)ccc2
• InChI: InChI=1S/C21H31N3O2/c1-16(2)13-24-11-10-23(15-19(24)9-12-25)14-18-8-7-17-5-4-6-20(26-3)21(17)22-18/h4-8,16,19,25H,9-15H2,1-3H3
• InChIKey: SWCVHGGKKZTHJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(8-methoxyquinolin-2-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(8-methoxyquinolin-2-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethanol
• 别名: 2-{1-isobutyl-4-[(8-methoxy-2-quinolinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.64730966
• LogD (pH = 7.4): 0.9774811
• Log P: 2.5171454
• 摩尔折射率: 105.0852 cm^3
• 极化性: 42.70097 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: 3.63
• LOG S: -1.54
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5