N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,5-dimethyl-2-phenyl-1H-imidazole-4-carboxamide

• ChemBase ID: 736804
• Molecular Formular: C24H27FN4O
• Molecular Mass: 406.4957832
• Monoisotopic Mass: 406.21688972
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1nc([nH]c1C)c1ccccc1)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C24H27FN4O/c1-17-22(27-23(26-17)18-9-4-3-5-10-18)24(30)28(2)20-12-8-14-29(16-20)15-19-11-6-7-13-21(19)25/h3-7,9-11,13,20H,8,12,14-16H2,1-2H3,(H,26,27)
• InChIKey: PNOHLDPCJKYNSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,5-dimethyl-2-phenyl-1H-imidazole-4-carboxamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,5-dimethyl-2-phenyl-1H-imidazole-4-carboxamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N,5-dimethyl-2-phenyl-1H-imidazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.571141
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3461251
• LogD (pH = 7.4): 3.875414
• Log P: 4.114334
• Molar Refractivity: 127.8232 cm^3
• Polarizability: 44.941044 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.33
• LOG S: -5.34
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5