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

• ChemBase编号: 783469
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(c2c(nc(c1)C)ccc(c2)CC)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1cc(C)nc2c1cc(CC)cc2
• InChI: InChI=1S/C19H27N3O/c1-3-16-4-5-19-18(13-16)17(12-15(2)20-19)14-22-8-6-21(7-9-22)10-11-23/h4-5,12-13,23H,3,6-11,14H2,1-2H3
• InChIKey: GKQVXLDISUHICA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52010405
• LogD (pH = 7.4): 1.2578901
• Log P: 2.318675
• 摩尔折射率: 95.0981 cm^3
• 极化性: 38.201416 Å^3
• 极化表面积: 39.6 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: 3.21
• LOG S: -3.22
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5