ethyl 4-{[2-hydroxy-5-(2-methylquinolin-4-yl)phenyl]methyl}piperazine-1-carboxylate

• ChemBase编号: 392796
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: c1(c2cc(CN3CCN(C(=O)OCC)CC3)c(cc2)O)c2c(nc(c1)C)cccc2
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cc(ccc1O)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C24H27N3O3/c1-3-30-24(29)27-12-10-26(11-13-27)16-19-15-18(8-9-23(19)28)21-14-17(2)25-22-7-5-4-6-20(21)22/h4-9,14-15,28H,3,10-13,16H2,1-2H3
• InChIKey: BEITUGLFARLZAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[2-hydroxy-5-(2-methylquinolin-4-yl)phenyl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[2-hydroxy-5-(2-methylquinolin-4-yl)phenyl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-[2-hydroxy-5-(2-methyl-4-quinolinyl)benzyl]-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 8.623168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3810884
• LogD (pH = 7.4): 3.1654987
• Log P: 3.3224733
• 摩尔折射率: 116.9241 cm^3
• 极化性: 47.726685 Å^3
• 极化表面积: 65.9 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: 4.95
• LOG S: -5.58
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3