{2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]quinolin-3-yl}methanol

• ChemBase编号: 667654
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: c1(nc2c(cc1CO)cccc2)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: OCc1cc2ccccc2nc1N1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C22H23FN2O2/c23-19-7-9-20(10-8-19)27-15-16-4-3-11-25(13-16)22-18(14-26)12-17-5-1-2-6-21(17)24-22/h1-2,5-10,12,16,26H,3-4,11,13-15H2
• InChIKey: TTWCJVFVVLECBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]quinolin-3-yl}methanol
• IUPAC传统名: {2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]quinolin-3-yl}methanol
• 别名: (2-{3-[(4-fluorophenoxy)methyl]-1-piperidinyl}-3-quinolinyl)methanol

理论计算性质

JChem

• Acid pKa: 14.650484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.112727
• LogD (pH = 7.4): 4.358832
• Log P: 4.363123
• 摩尔折射率: 104.4571 cm^3
• 极化性: 40.772457 Å^3
• 极化表面积: 45.59 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: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.15
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5