1-[({[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl}amino)methyl]cyclohexan-1-ol

• ChemBase编号: 622033
• 分子式: C24H27FN2O2
• 平均质量: 394.4817832
• 单一同位素质量: 394.20565633
• SMILES: n1c(c(cc2c1cc(cc2)F)CNCC1(O)CCCCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(F)ccc2cc1CNCC1(O)CCCCC1
• InChI: InChI=1S/C24H27FN2O2/c1-29-21-7-5-6-18(13-21)23-19(12-17-8-9-20(25)14-22(17)27-23)15-26-16-24(28)10-3-2-4-11-24/h5-9,12-14,26,28H,2-4,10-11,15-16H2,1H3
• InChIKey: AKSCSBNGQUACST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[({[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl}amino)methyl]cyclohexan-1-ol
• IUPAC传统名: 1-[({[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl}amino)methyl]cyclohexan-1-ol
• 别名: 1-[({[7-fluoro-2-(3-methoxyphenyl)-3-quinolinyl]methyl}amino)methyl]cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.421422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5427728
• LogD (pH = 7.4): 2.4778109
• Log P: 4.740293
• 摩尔折射率: 111.8672 cm^3
• 极化性: 46.243874 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.84
• LOG S: -4.57
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5