3-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-N-methylpropanamide

• ChemBase ID: 471704
• Molecular Formular: C22H25FN2O2
• Molecular Mass: 368.4445032
• Monoisotopic Mass: 368.19000627
• SMILES: C(=O)(C1CN(CCC(=O)NC)CCC1)c1cc(c(cc1)c1ccccc1)F
• Canonical SMILES: CNC(=O)CCN1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C22H25FN2O2/c1-24-21(26)11-13-25-12-5-8-18(15-25)22(27)17-9-10-19(20(23)14-17)16-6-3-2-4-7-16/h2-4,6-7,9-10,14,18H,5,8,11-13,15H2,1H3,(H,24,26)
• InChIKey: DJRKDXIQMLBCAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-N-methylpropanamide
• IUPAC Traditional name: 3-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-N-methylpropanamide
• Synonyms: 3-{3-[(2-fluorobiphenyl-4-yl)carbonyl]piperidin-1-yl}-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 104.8886 cm^3
• Polarizability: 41.40333 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.237328
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37171254
• LogD (pH = 7.4): 2.143117
• Log P: 3.0950835

供应商提供(Chembridge)

• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 3.69
• LOG S: -5.04