4-[(4-fluorophenyl)methyl]-1-[4-(1H-imidazol-1-yl)benzoyl]piperidine

• ChemBase ID: 441114
• Molecular Formular: C22H22FN3O
• Molecular Mass: 363.4279832
• Monoisotopic Mass: 363.17469056
• SMILES: C(=O)(N1CCC(Cc2ccc(F)cc2)CC1)c1ccc(n2cncc2)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C22H22FN3O/c23-20-5-1-17(2-6-20)15-18-9-12-25(13-10-18)22(27)19-3-7-21(8-4-19)26-14-11-24-16-26/h1-8,11,14,16,18H,9-10,12-13,15H2
• InChIKey: CSGRTIVGTQUZCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-fluorophenyl)methyl]-1-[4-(1H-imidazol-1-yl)benzoyl]piperidine
• IUPAC Traditional name: 4-[(4-fluorophenyl)methyl]-1-[4-(imidazol-1-yl)benzoyl]piperidine
• Synonyms: 4-(4-fluorobenzyl)-1-[4-(1H-imidazol-1-yl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4175243
• LogD (pH = 7.4): 3.8603137
• Log P: 3.8928626
• Molar Refractivity: 114.4812 cm^3
• Polarizability: 39.73153 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.24
• LOG S: -4.62
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4