N-(3-fluorophenyl)-1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-3-amine

• ChemBase ID: 845209
• Molecular Formular: C21H21FN4O
• Molecular Mass: 364.4160432
• Monoisotopic Mass: 364.16993953
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)NC1CCCN(C1)C(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C21H21FN4O/c22-17-3-1-4-18(13-17)24-19-5-2-11-25(14-19)21(27)16-6-8-20(9-7-16)26-12-10-23-15-26/h1,3-4,6-10,12-13,15,19,24H,2,5,11,14H2
• InChIKey: VLBQXNTWFPLDBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.943388
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4335327
• LogD (pH = 7.4): 2.8845139
• Log P: 2.9171681
• Molar Refractivity: 114.5886 cm^3
• Polarizability: 39.110313 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.26
• LOG S: -5.59
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4