1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase ID: 571343
• Molecular Formular: C18H22F2N4O2
• Molecular Mass: 364.3896864
• Monoisotopic Mass: 364.1710824
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CNCC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H22F2N4O2/c1-23-10-14(9-22-23)8-21-12-18(26)5-2-6-24(17(18)25)11-13-3-4-15(19)16(20)7-13/h3-4,7,9-10,21,26H,2,5-6,8,11-12H2,1H3
• InChIKey: RQZIBJKFEBTWEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.449943
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4988368
• LogD (pH = 7.4): 0.23018616
• Log P: 1.0913342
• Molar Refractivity: 104.4983 cm^3
• Polarizability: 35.26817 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: 1.33
• LOG S: -3.9
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6