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

• ChemBase ID: 415862
• Molecular Formular: C18H22F2N4O2
• Molecular Mass: 364.3896864
• Monoisotopic Mass: 364.1710824
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCCc1nc[nH]c1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCc1c[nH]cn1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H22F2N4O2/c19-15-3-2-13(8-16(15)20)10-24-7-1-5-18(26,17(24)25)11-21-6-4-14-9-22-12-23-14/h2-3,8-9,12,21,26H,1,4-7,10-11H2,(H,22,23)
• InChIKey: VMDJKSRIELGKTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.447919
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.692573
• LogD (pH = 7.4): -0.6634253
• Log P: 0.86348873
• Molar Refractivity: 92.7269 cm^3
• Polarizability: 35.281116 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.07
• LOG S: -3.11
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 7