1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase ID: 490773
• Molecular Formular: C19H22F2N4O2
• Molecular Mass: 376.4003864
• Monoisotopic Mass: 376.1710824
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC1(O)CNCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNCC1(O)CCCN(C1=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C19H22F2N4O2/c1-13-8-24-15(10-23-13)9-22-12-19(27)6-3-7-25(18(19)26)11-14-4-2-5-16(20)17(14)21/h2,4-5,8,10,22,27H,3,6-7,9,11-12H2,1H3
• InChIKey: WITOTVAKMAHZML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC Traditional name: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)piperidin-2-one
• Synonyms: 1-(2,3-difluorobenzyl)-3-hydroxy-3-({[(5-methyl-2-pyrazinyl)methyl]amino}methyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4494505
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3286836
• LogD (pH = 7.4): 0.19721566
• Log P: 0.44097134
• Molar Refractivity: 95.3504 cm^3
• Polarizability: 36.659344 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.26
• LOG S: -3.77
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6