2-{4-[(7-fluoro-2-methylquinolin-4-yl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol

• ChemBase编号: 862664
• 分子式: C18H24FN3O
• 平均质量: 317.4010632
• 单一同位素质量: 317.19034062
• SMILES: c12nc(cc(c1ccc(c2)F)CN1CC(N(CC1)C)CCO)C
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C18H24FN3O/c1-13-9-14(17-4-3-15(19)10-18(17)20-13)11-22-7-6-21(2)16(12-22)5-8-23/h3-4,9-10,16,23H,5-8,11-12H2,1-2H3
• InChIKey: IIPCKVFBVNCXNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(7-fluoro-2-methylquinolin-4-yl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(7-fluoro-2-methylquinolin-4-yl)methyl]-1-methylpiperazin-2-yl}ethanol
• 别名: 2-{4-[(7-fluoro-2-methyl-4-quinolinyl)methyl]-1-methyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3212585
• LogD (pH = 7.4): 0.4194166
• Log P: 1.6231138
• 摩尔折射率: 90.2079 cm^3
• 极化性: 36.03002 Å^3
• 极化表面积: 39.6 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: 2.68
• LOG S: -1.54
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4