2-{4-[(8-methoxyquinolin-2-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 483720
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(C(CN(Cc2nc3c(OC)cccc3cc2)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1ccc2c(n1)c(OC)ccc2
• InChI: InChI=1S/C23H29N3O3/c1-17-6-9-21(29-17)16-26-12-11-25(15-20(26)10-13-27)14-19-8-7-18-4-3-5-22(28-2)23(18)24-19/h3-9,20,27H,10-16H2,1-2H3
• InChIKey: MLVIQURITNZKPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(8-methoxyquinolin-2-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(8-methoxyquinolin-2-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[(8-methoxy-2-quinolinyl)methyl]-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11490954
• LogD (pH = 7.4): 1.8082278
• Log P: 2.2571232
• 摩尔折射率: 113.4942 cm^3
• 极化性: 45.370235 Å^3
• 极化表面积: 61.97 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: 6
• 质子供体: 1
• Log P: 3.63
• LOG S: -2.14
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 6