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

• ChemBase ID: 723221
• Molecular Formular: C21H23FN2O2
• Molecular Mass: 354.4179232
• Monoisotopic Mass: 354.17435621
• SMILES: C(=O)(C1CN(CCC(=O)N)CCC1)c1cc(c(cc1)c1ccccc1)F
• Canonical SMILES: NC(=O)CCN1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C21H23FN2O2/c22-19-13-16(8-9-18(19)15-5-2-1-3-6-15)21(26)17-7-4-11-24(14-17)12-10-20(23)25/h1-3,5-6,8-9,13,17H,4,7,10-12,14H2,(H2,23,25)
• InChIKey: JQDPGJXVHUGCDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.560274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18197821
• LogD (pH = 7.4): 1.9551332
• Log P: 2.8714073
• Molar Refractivity: 99.9919 cm^3
• Polarizability: 39.559933 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.03
• LOG S: -4.37
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 6