2-{1-[(6-methylpyridin-2-yl)methyl]-4-(2-methylquinolin-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 492518
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: N1(c2c3c(nc(c2)C)cccc3)CC(N(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C23H28N4O/c1-17-6-5-7-19(24-17)15-26-11-12-27(16-20(26)10-13-28)23-14-18(2)25-22-9-4-3-8-21(22)23/h3-9,14,20,28H,10-13,15-16H2,1-2H3
• InChIKey: ZCCRWOYQUUJOBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-(2-methylquinolin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-(2-methylquinolin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-(2-methyl-4-quinolinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.92863184
• LogD (pH = 7.4): 1.036065
• Log P: 2.3667016
• 摩尔折射率: 112.4024 cm^3
• 极化性: 44.64999 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -1.79
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5