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

• ChemBase编号: 668985
• 分子式: C23H29N3O2S
• 平均质量: 411.56026
• 单一同位素质量: 411.19804818
• SMILES: N1(C(CN(Cc2nc3c(cc(cc3)OCC)cc2)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1ccc2c(n1)ccc(c2)OCC
• InChI: InChI=1S/C23H29N3O2S/c1-2-28-22-5-6-23-19(13-22)3-4-20(24-23)15-25-9-10-26(21(16-25)7-11-27)14-18-8-12-29-17-18/h3-6,8,12-13,17,21,27H,2,7,9-11,14-16H2,1H3
• InChIKey: UEFMQICMWILKST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 117.808 cm^3
• 极化性: 47.227695 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
• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8195477
• LogD (pH = 7.4): 2.5615196
• Log P: 3.1345654

Provided by Chembridge

• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 4.13
• LOG S: -2.71