3-({[(3-chloro-2,6-difluorophenyl)methyl]amino}methyl)piperidin-3-ol

• ChemBase ID: 353773
• Molecular Formular: C13H17ClF2N2O
• Molecular Mass: 290.7366864
• Monoisotopic Mass: 290.09974729
• SMILES: c1(c(c(ccc1F)Cl)F)CNCC1(O)CNCCC1
• Canonical SMILES: Fc1ccc(c(c1CNCC1(O)CCCNC1)F)Cl
• InChI: InChI=1S/C13H17ClF2N2O/c14-10-2-3-11(15)9(12(10)16)6-18-8-13(19)4-1-5-17-7-13/h2-3,17-19H,1,4-8H2
• InChIKey: GOGXHTPYAMVKAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(3-chloro-2,6-difluorophenyl)methyl]amino}methyl)piperidin-3-ol
• IUPAC Traditional name: 3-({[(3-chloro-2,6-difluorophenyl)methyl]amino}methyl)piperidin-3-ol
• Synonyms: 3-{[(3-chloro-2,6-difluorobenzyl)amino]methyl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.058844
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.4721591
• LogD (pH = 7.4): -0.6614831
• Log P: 1.755871
• Molar Refractivity: 70.6611 cm^3
• Polarizability: 27.475384 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.76
• LOG S: -1.82
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 4