N-[(2,6-difluoro-3-methoxyphenyl)methyl]-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine

• ChemBase ID: 679976
• Molecular Formular: C20H26F2N4O
• Molecular Mass: 376.4434464
• Monoisotopic Mass: 376.20746791
• SMILES: c1(nc(ncc1CC)C)N1CCC(NCc2c(c(ccc2F)OC)F)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)NCc1c(F)ccc(c1F)OC)C
• InChI: InChI=1S/C20H26F2N4O/c1-4-14-11-23-13(2)25-20(14)26-9-7-15(8-10-26)24-12-16-17(21)5-6-18(27-3)19(16)22/h5-6,11,15,24H,4,7-10,12H2,1-3H3
• InChIKey: NKFXDDZVPMEQMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine
• IUPAC Traditional name: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine
• Synonyms: N-(2,6-difluoro-3-methoxybenzyl)-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.44180933
• LogD (pH = 7.4): 2.8319602
• Log P: 3.7534537
• Molar Refractivity: 103.396 cm^3
• Polarizability: 38.353363 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.16
• LOG S: -3.63
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 6