3-[1-(but-2-ynoyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase ID: 698772
• Molecular Formular: C19H23FN2O2
• Molecular Mass: 330.3965232
• Monoisotopic Mass: 330.17435621
• SMILES: N1(C(=O)C#CC)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: CC#CC(=O)N1CCCC(C1)CCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C19H23FN2O2/c1-2-6-19(24)22-12-5-7-15(14-22)10-11-18(23)21-13-16-8-3-4-9-17(16)20/h3-4,8-9,15H,5,7,10-14H2,1H3,(H,21,23)
• InChIKey: IOARRXQMFDMCSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(but-2-ynoyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(but-2-ynoyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
• Synonyms: 3-[1-(2-butynoyl)-3-piperidinyl]-N-(2-fluorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.612693
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7269523
• LogD (pH = 7.4): 2.7269523
• Log P: 2.7269523
• Molar Refractivity: 91.9293 cm^3
• Polarizability: 34.528084 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.05
• LOG S: -4.9
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6