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

• ChemBase编号: 314416
• 分子式: C22H27N3O2S
• 平均质量: 397.53368
• 单一同位素质量: 397.18239812
• SMILES: N1(C(CN(Cc2nc3c(OC)cccc3cc2)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccsc1)Cc1ccc2c(n1)c(OC)ccc2
• InChI: InChI=1S/C22H27N3O2S/c1-27-21-4-2-3-18-5-6-19(23-22(18)21)14-24-9-10-25(20(15-24)7-11-26)13-17-8-12-28-16-17/h2-6,8,12,16,20,26H,7,9-11,13-15H2,1H3
• InChIKey: NYPLJYQEVMZLCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(8-methoxyquinolin-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(8-methoxyquinolin-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(8-methoxy-2-quinolinyl)methyl]-1-(3-thienylmethyl)-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): 0.4871871
• LogD (pH = 7.4): 2.221237
• Log P: 2.7777574
• 摩尔折射率: 113.0594 cm^3
• 极化性: 45.389843 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: 3.6
• LOG S: -2.09
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6