4-fluoro-N-{[1-(pent-4-enoyl)piperidin-3-yl]methyl}benzamide

• ChemBase ID: 495439
• Molecular Formular: C18H23FN2O2
• Molecular Mass: 318.3858232
• Monoisotopic Mass: 318.17435621
• SMILES: N1(C(=O)CCC=C)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: C=CCCC(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H23FN2O2/c1-2-3-6-17(22)21-11-4-5-14(13-21)12-20-18(23)15-7-9-16(19)10-8-15/h2,7-10,14H,1,3-6,11-13H2,(H,20,23)
• InChIKey: MLZSUOQDOAMKMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-{[1-(pent-4-enoyl)piperidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 4-fluoro-N-{[1-(pent-4-enoyl)piperidin-3-yl]methyl}benzamide
• Synonyms: 4-fluoro-N-{[1-(4-pentenoyl)-3-piperidinyl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7629
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2318065
• LogD (pH = 7.4): 2.2318072
• Log P: 2.2318072
• Molar Refractivity: 88.564 cm^3
• Polarizability: 33.326385 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: 1.59
• LOG S: -4.32
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6