N-(4-fluorophenyl)-1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-3-amine

• ChemBase ID: 608471
• Molecular Formular: C21H21FN4O
• Molecular Mass: 364.4160432
• Monoisotopic Mass: 364.16993953
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C21H21FN4O/c22-17-6-8-18(9-7-17)25-19-5-2-12-26(14-19)21(27)16-4-1-3-15(13-16)20-23-10-11-24-20/h1,3-4,6-11,13,19,25H,2,5,12,14H2,(H,23,24)
• InChIKey: DLRXADKETFHHJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-3-amine
• IUPAC Traditional name: N-(4-fluorophenyl)-1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-3-amine
• Synonyms: N-(4-fluorophenyl)-1-[3-(1H-imidazol-2-yl)benzoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.624118
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3371682
• LogD (pH = 7.4): 3.031008
• Log P: 3.060304
• Molar Refractivity: 114.6966 cm^3
• Polarizability: 39.10332 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: 3.46
• LOG S: -5.66
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4