N-(4-fluorophenyl)-1-(4-phenyl-1H-imidazole-5-carbonyl)piperidin-3-amine

• ChemBase ID: 451614
• Molecular Formular: C21H21FN4O
• Molecular Mass: 364.4160432
• Monoisotopic Mass: 364.16993953
• SMILES: c1(C(=O)N2CC(Nc3ccc(F)cc3)CCC2)c(nc[nH]1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C21H21FN4O/c22-16-8-10-17(11-9-16)25-18-7-4-12-26(13-18)21(27)20-19(23-14-24-20)15-5-2-1-3-6-15/h1-3,5-6,8-11,14,18,25H,4,7,12-13H2,(H,23,24)
• InChIKey: GUGOYRRVACBYBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-1-(4-phenyl-1H-imidazole-5-carbonyl)piperidin-3-amine
• IUPAC Traditional name: N-(4-fluorophenyl)-1-(5-phenyl-3H-imidazole-4-carbonyl)piperidin-3-amine
• Synonyms: N-(4-fluorophenyl)-1-[(4-phenyl-1H-imidazol-5-yl)carbonyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.131459
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9065807
• LogD (pH = 7.4): 2.9867933
• Log P: 2.9886105
• Molar Refractivity: 104.2367 cm^3
• Polarizability: 39.796574 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.52
• LOG S: -4.86
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4