2,2-difluoro-N-[2-(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)ethyl]acetamide

• ChemBase ID: 571324
• Molecular Formular: C16H26F2N4O
• Molecular Mass: 328.4006464
• Monoisotopic Mass: 328.20746791
• SMILES: c1(n(ccn1)C(C)C)CN1CC(CCNC(=O)C(F)F)CCC1
• Canonical SMILES: O=C(C(F)F)NCCC1CCCN(C1)Cc1nccn1C(C)C
• InChI: InChI=1S/C16H26F2N4O/c1-12(2)22-9-7-19-14(22)11-21-8-3-4-13(10-21)5-6-20-16(23)15(17)18/h7,9,12-13,15H,3-6,8,10-11H2,1-2H3,(H,20,23)
• InChIKey: BHSOOUMMPAREMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-N-[2-(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2,2-difluoro-N-(2-{1-[(1-isopropylimidazol-2-yl)methyl]piperidin-3-yl}ethyl)acetamide
• Synonyms: 2,2-difluoro-N-(2-{1-[(1-isopropyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.910063
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8259757
• LogD (pH = 7.4): 0.7711026
• Log P: 1.2162658
• Molar Refractivity: 85.33 cm^3
• Polarizability: 32.480328 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.15
• LOG S: -2.58
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6