3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide

• ChemBase ID: 744916
• Molecular Formular: C22H31FN4O
• Molecular Mass: 386.5061432
• Monoisotopic Mass: 386.24818985
• SMILES: c1([nH]c(nc1C)CC)CN1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: CCc1[nH]c(c(n1)C)CN1CCCC(C1)CCC(=O)Nc1ccc(cc1C)F
• InChI: InChI=1S/C22H31FN4O/c1-4-21-24-16(3)20(25-21)14-27-11-5-6-17(13-27)7-10-22(28)26-19-9-8-18(23)12-15(19)2/h8-9,12,17H,4-7,10-11,13-14H2,1-3H3,(H,24,25)(H,26,28)
• InChIKey: GDQBPUDZVCQDCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide
• IUPAC Traditional name: 3-{1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide
• Synonyms: 3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-3-piperidinyl}-N-(4-fluoro-2-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.237167
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4255504
• LogD (pH = 7.4): 2.6104245
• Log P: 3.5458043
• Molar Refractivity: 112.108 cm^3
• Polarizability: 42.091915 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.25
• LOG S: -5.65
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6