N-(4-fluoro-2-methylphenyl)-3-{1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl}propanamide

• ChemBase ID: 444370
• Molecular Formular: C25H27FN4O2
• Molecular Mass: 434.5058832
• Monoisotopic Mass: 434.21180434
• SMILES: C(=O)(N1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C25H27FN4O2/c1-17-15-19(26)9-10-22(17)29-23(31)11-8-18-5-4-14-30(16-18)25(32)21-7-3-2-6-20(21)24-27-12-13-28-24/h2-3,6-7,9-10,12-13,15,18H,4-5,8,11,14,16H2,1H3,(H,27,28)(H,29,31)
• InChIKey: FAGLFUWTHUGGAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-2-methylphenyl)-3-{1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(4-fluoro-2-methylphenyl)-3-{1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl}propanamide
• Synonyms: N-(4-fluoro-2-methylphenyl)-3-{1-[2-(1H-imidazol-2-yl)benzoyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.352217
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4865656
• LogD (pH = 7.4): 4.0332575
• Log P: 4.0521984
• Molar Refractivity: 134.0021 cm^3
• Polarizability: 46.458347 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.05
• LOG S: -6.62
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6