N-ethyl-3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carboxamide

• ChemBase ID: 825331
• Molecular Formular: C21H23FN2O2
• Molecular Mass: 354.4179232
• Monoisotopic Mass: 354.17435621
• SMILES: N1(C(=O)NCC)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: CCNC(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C21H23FN2O2/c1-2-23-21(26)24-12-6-9-17(14-24)20(25)16-10-11-18(19(22)13-16)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,17H,2,6,9,12,14H2,1H3,(H,23,26)
• InChIKey: VLLOQQIBLVJBRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-ethyl-3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carboxamide
• Synonyms: N-ethyl-3-[(2-fluoro-4-biphenylyl)carbonyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.600839
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4371867
• LogD (pH = 7.4): 3.4371867
• Log P: 3.4371867
• Molar Refractivity: 99.9789 cm^3
• Polarizability: 39.166412 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.49
• LOG S: -5.82
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3