(3-{2-[1-(2,3-difluorobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase ID: 570898
• Molecular Formular: C20H26F2N4O
• Molecular Mass: 376.4434464
• Monoisotopic Mass: 376.20746791
• SMILES: C(=O)(c1c(c(F)ccc1)F)N1CC(c2n(ccn2)CCCN(C)C)CCC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1cccc(c1F)F)C
• InChI: InChI=1S/C20H26F2N4O/c1-24(2)10-5-12-25-13-9-23-19(25)15-6-4-11-26(14-15)20(27)16-7-3-8-17(21)18(16)22/h3,7-9,13,15H,4-6,10-12,14H2,1-2H3
• InChIKey: LMGHSBWQCYZBEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{2-[1-(2,3-difluorobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC Traditional name: (3-{2-[1-(2,3-difluorobenzoyl)piperidin-3-yl]imidazol-1-yl}propyl)dimethylamine
• Synonyms: (3-{2-[1-(2,3-difluorobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7941496
• LogD (pH = 7.4): 0.019277759
• Log P: 2.2891269
• Molar Refractivity: 102.1815 cm^3
• Polarizability: 38.0638 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.79
• LOG S: -2.62
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6