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

• ChemBase ID: 533234
• Molecular Formular: C19H22F2N2O2
• Molecular Mass: 348.3869864
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)-3-methoxyphenol
• IUPAC Traditional name: 2-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)-3-methoxyphenol
• Synonyms: 2-({3-[(3,4-difluorophenyl)amino]-1-piperidinyl}methyl)-3-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.155937
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.48878604
• LogD (pH = 7.4): 2.1616461
• Log P: 2.7522745
• Molar Refractivity: 94.9716 cm^3
• Polarizability: 35.37218 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.19
• LOG S: -3.78
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 4