1-[(2,3-difluorophenyl)methyl]-3-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase ID: 486663
• Molecular Formular: C19H24F2N4O2
• Molecular Mass: 378.4162664
• Monoisotopic Mass: 378.18673247
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC1(O)CNCc1c(n(nc1)C)C
• Canonical SMILES: Fc1c(cccc1F)CN1CCCC(C1=O)(O)CNCc1cnn(c1C)C
• InChI: InChI=1S/C19H24F2N4O2/c1-13-15(10-23-24(13)2)9-22-12-19(27)7-4-8-25(18(19)26)11-14-5-3-6-16(20)17(14)21/h3,5-6,10,22,27H,4,7-9,11-12H2,1-2H3
• InChIKey: AEZWLPUUICTEKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-difluorophenyl)methyl]-3-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC Traditional name: 1-[(2,3-difluorophenyl)methyl]-3-({[(1,5-dimethylpyrazol-4-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• Synonyms: 1-(2,3-difluorobenzyl)-3-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-3-hydroxy-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.449989
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3530673
• LogD (pH = 7.4): 0.3684426
• Log P: 1.2908955
• Molar Refractivity: 109.648 cm^3
• Polarizability: 37.01969 Å^3
• Polar Surface Area: 70.39 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: 1.55
• LOG S: -4.03
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6