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

• ChemBase编号: 533234
• 分子式: C19H22F2N2O2
• 平均质量: 348.3869864
• 单一同位素质量: 348.16493439
• SMILES: c1(CN2CC(Nc3cc(c(cc3)F)F)CCC2)c(O)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1CCCC(C1)Nc1ccc(c(c1)F)F)O
• InChI: InChI=1S/C19H22F2N2O2/c1-25-19-6-2-5-18(24)15(19)12-23-9-3-4-14(11-23)22-13-7-8-16(20)17(21)10-13/h2,5-8,10,14,22,24H,3-4,9,11-12H2,1H3
• InChIKey: BBMPWBAUAHDDOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.155937
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48878604
• LogD (pH = 7.4): 2.1616461
• Log P: 2.7522745
• 摩尔折射率: 94.9716 cm^3
• 极化性: 35.37218 Å^3
• 极化表面积: 44.73 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: 2
• Log P: 4.19
• LOG S: -3.78
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4