1-(but-2-ynoyl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 697396
• Molecular Formular: C22H21FN2O2
• Molecular Mass: 364.4127432
• Monoisotopic Mass: 364.15870614
• SMILES: N1(C(=O)C#CC)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: CC#CC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C22H21FN2O2/c1-2-5-21(26)25-13-4-7-18(15-25)22(27)24-20-8-3-6-17(14-20)16-9-11-19(23)12-10-16/h3,6,8-12,14,18H,4,7,13,15H2,1H3,(H,24,27)
• InChIKey: SYSYOLQRWYDSNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(but-2-ynoyl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(but-2-ynoyl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(2-butynoyl)-N-(4'-fluoro-3-biphenylyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.835063
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1120567
• LogD (pH = 7.4): 4.1120563
• Log P: 4.1120567
• Molar Refractivity: 104.7582 cm^3
• Polarizability: 39.91163 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: 3.93
• LOG S: -6.49
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4