{3-[(2-fluorophenyl)methyl]-1-[(8-fluoroquinolin-2-yl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 362640
• 分子式: C23H24F2N2O
• 平均质量: 382.4462664
• 单一同位素质量: 382.18566984
• SMILES: n1c2c(F)cccc2ccc1CN1CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc2c(n1)c(F)ccc2)Cc1ccccc1F
• InChI: InChI=1S/C23H24F2N2O/c24-20-7-2-1-5-18(20)13-23(16-28)11-4-12-27(15-23)14-19-10-9-17-6-3-8-21(25)22(17)26-19/h1-3,5-10,28H,4,11-16H2
• InChIKey: KUDJXWSCKLXUNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2-fluorophenyl)methyl]-1-[(8-fluoroquinolin-2-yl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2-fluorophenyl)methyl]-1-[(8-fluoroquinolin-2-yl)methyl]piperidin-3-yl}methanol
• 别名: {3-(2-fluorobenzyl)-1-[(8-fluoro-2-quinolinyl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060293
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.676044
• LogD (pH = 7.4): 4.1362185
• Log P: 4.3301144
• 摩尔折射率: 105.915 cm^3
• 极化性: 41.91005 Å^3
• 极化表面积: 36.36 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: 3.87
• LOG S: -3.68
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5