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

• ChemBase ID: 565969
• Molecular Formular: C18H22F2N4O2
• Molecular Mass: 364.3896864
• Monoisotopic Mass: 364.1710824
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCCn1nccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCn1cccn1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H22F2N4O2/c19-15-4-3-14(11-16(15)20)12-23-8-1-5-18(26,17(23)25)13-21-7-10-24-9-2-6-22-24/h2-4,6,9,11,21,26H,1,5,7-8,10,12-13H2
• InChIKey: IXVHSRAHYTTYEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.45183
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8136919
• LogD (pH = 7.4): -0.26905957
• Log P: 1.168582
• Molar Refractivity: 103.9747 cm^3
• Polarizability: 35.271873 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: 0.55
• LOG S: -2.33
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 7