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

• ChemBase ID: 637969
• Molecular Formular: C18H22F2N4O2
• Molecular Mass: 364.3896864
• Monoisotopic Mass: 364.1710824
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCCn1cncc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCn1cncc1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H22F2N4O2/c19-15-3-2-14(10-16(15)20)11-24-7-1-4-18(26,17(24)25)12-21-5-8-23-9-6-22-13-23/h2-3,6,9-10,13,21,26H,1,4-5,7-8,11-12H2
• InChIKey: DONPYHQFPPTGOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4525175
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5972013
• LogD (pH = 7.4): -0.7521246
• Log P: 0.84592795
• Molar Refractivity: 92.9228 cm^3
• Polarizability: 35.277412 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.17
• LOG S: -3.31
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 7