2-{4-[(6-ethoxyquinolin-2-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 389719
• 分子式: C26H40N4O2
• 平均质量: 440.6214
• 单一同位素质量: 440.31512654
• SMILES: N1(C(CN(Cc2nc3c(cc(cc3)OCC)cc2)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccc2c(n1)ccc(c2)OCC
• InChI: InChI=1S/C26H40N4O2/c1-4-32-25-7-8-26-21(17-25)5-6-22(27-26)18-28-14-15-30(24(19-28)11-16-31)23-9-12-29(13-10-23)20(2)3/h5-8,17,20,23-24,31H,4,9-16,18-19H2,1-3H3
• InChIKey: AFCCPWVDZCHXOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-ethoxyquinolin-2-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(6-ethoxyquinolin-2-yl)methyl]-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(6-ethoxy-2-quinolinyl)methyl]-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.659384
• LogD (pH = 7.4): 0.08803459
• Log P: 2.4298394
• 摩尔折射率: 130.7081 cm^3
• 极化性: 52.707314 Å^3
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.34
• LOG S: -1.99
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 5