2-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)-6-ethoxyphenol

• ChemBase编号: 701622
• 分子式: C20H24F2N2O2
• 平均质量: 362.4135664
• 单一同位素质量: 362.18058446
• SMILES: c1(c(c(OCC)ccc1)O)CN1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H24F2N2O2/c1-2-26-19-7-3-5-14(20(19)25)12-24-10-4-6-16(13-24)23-15-8-9-17(21)18(22)11-15/h3,5,7-9,11,16,23,25H,2,4,6,10,12-13H2,1H3
• InChIKey: YMMIGJNZEMKWNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)-6-ethoxyphenol
• IUPAC传统名: 2-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)-6-ethoxyphenol
• 别名: 2-({3-[(3,4-difluorophenyl)amino]-1-piperidinyl}methyl)-6-ethoxyphenol

理论计算性质

JChem

• Acid pKa: 8.520681
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7329233
• LogD (pH = 7.4): 2.3839867
• Log P: 3.318268
• 摩尔折射率: 99.7202 cm^3
• 极化性: 37.20674 Å^3
• 极化表面积: 44.73 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: 3
• 质子供体: 2
• Log P: 4.46
• LOG S: -4.37
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4