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

• ChemBase编号: 492375
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c12c(nc(cc1O)CN1CCN(Cc3c(OC)cccc3)CC1)ccc(c2)C
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C23H27N3O2/c1-17-7-8-21-20(13-17)22(27)14-19(24-21)16-26-11-9-25(10-12-26)15-18-5-3-4-6-23(18)28-2/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,24,27)
• InChIKey: DDCXKRDQTGKXSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(2-methoxyphenyl)methyl]piperazin-1-yl}methyl)-6-methylquinolin-4-ol
• IUPAC传统名: 2-({4-[(2-methoxyphenyl)methyl]piperazin-1-yl}methyl)-6-methylquinolin-4-ol
• 别名: 2-{[4-(2-methoxybenzyl)piperazin-1-yl]methyl}-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.257101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8906271
• LogD (pH = 7.4): 3.4736369
• Log P: 3.7775466
• 摩尔折射率: 112.1478 cm^3
• 极化性: 44.84136 Å^3
• 极化表面积: 48.83 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: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.56
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5