4-methoxy-2-{[4-(3-methylquinolin-2-yl)piperazin-1-yl]methyl}phenol

• ChemBase编号: 751901
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(nc2c(cc1C)cccc2)N1CCN(Cc2c(ccc(c2)OC)O)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCN(CC1)c1nc2ccccc2cc1C)O
• InChI: InChI=1S/C22H25N3O2/c1-16-13-17-5-3-4-6-20(17)23-22(16)25-11-9-24(10-12-25)15-18-14-19(27-2)7-8-21(18)26/h3-8,13-14,26H,9-12,15H2,1-2H3
• InChIKey: RGTPUJMELAIAPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-2-{[4-(3-methylquinolin-2-yl)piperazin-1-yl]methyl}phenol
• IUPAC传统名: 4-methoxy-2-{[4-(3-methylquinolin-2-yl)piperazin-1-yl]methyl}phenol
• 别名: 4-methoxy-2-{[4-(3-methylquinolin-2-yl)piperazin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.206389
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8857976
• LogD (pH = 7.4): 3.76563
• Log P: 4.1620293
• 摩尔折射率: 108.8694 cm^3
• 极化性: 42.59138 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -3.36
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4