2-{4-[(6-fluoroquinolin-2-yl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 408657
• 分子式: C26H32FN3O2
• 平均质量: 437.5495832
• 单一同位素质量: 437.2478555
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2nc3c(cc(cc3)F)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C26H32FN3O2/c1-18-19(2)26(32-3)9-5-21(18)15-30-12-11-29(17-24(30)10-13-31)16-23-7-4-20-14-22(27)6-8-25(20)28-23/h4-9,14,24,31H,10-13,15-17H2,1-3H3
• InChIKey: FHTNWUJIGFCCNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-fluoroquinolin-2-yl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(6-fluoroquinolin-2-yl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(6-fluoro-2-quinolinyl)methyl]-1-(4-methoxy-2,3-dimethylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6072649
• LogD (pH = 7.4): 3.3797417
• Log P: 4.16686
• 摩尔折射率: 126.2524 cm^3
• 极化性: 49.9136 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.921743

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.69
• LOG S: -3.19
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6