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

• ChemBase ID: 738788
• Molecular Formular: C22H21FN2O3
• Molecular Mass: 380.4121432
• Monoisotopic Mass: 380.15362076
• SMILES: N1(C(=O)C#CC)C(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CCCC1
• Canonical SMILES: CC#CC(=O)N1CCCCC1C(=O)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C22H21FN2O3/c1-2-7-21(26)25-15-6-5-9-19(25)22(27)24-16-11-13-17(14-12-16)28-20-10-4-3-8-18(20)23/h3-4,8,10-14,19H,5-6,9,15H2,1H3,(H,24,27)
• InChIKey: DTINPXIBVOVMEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(but-2-ynoyl)-N-[4-(2-fluorophenoxy)phenyl]piperidine-2-carboxamide
• IUPAC Traditional name: 1-(but-2-ynoyl)-N-[4-(2-fluorophenoxy)phenyl]piperidine-2-carboxamide
• Synonyms: 1-(2-butynoyl)-N-[4-(2-fluorophenoxy)phenyl]-2-piperidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 4.23
• LOG S: -6.03
• Polar Surface Area: 58.64 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.642768
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2764063
• LogD (pH = 7.4): 4.276406
• Log P: 4.2764063
• Molar Refractivity: 105.6068 cm^3
• Polarizability: 39.322136 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5