4-[(5-ethylpyridin-2-yl)methyl]-N-(4-fluorophenyl)piperazine-2-carboxamide

• ChemBase ID: 768125
• Molecular Formular: C19H23FN4O
• Molecular Mass: 342.4105232
• Monoisotopic Mass: 342.1855896
• SMILES: C1(C(=O)Nc2ccc(F)cc2)NCCN(C1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCNC(C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN4O/c1-2-14-3-6-17(22-11-14)12-24-10-9-21-18(13-24)19(25)23-16-7-4-15(20)5-8-16/h3-8,11,18,21H,2,9-10,12-13H2,1H3,(H,23,25)
• InChIKey: QECFOXSZQXYDOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-ethylpyridin-2-yl)methyl]-N-(4-fluorophenyl)piperazine-2-carboxamide
• IUPAC Traditional name: 4-[(5-ethylpyridin-2-yl)methyl]-N-(4-fluorophenyl)piperazine-2-carboxamide
• Synonyms: 4-[(5-ethyl-2-pyridinyl)methyl]-N-(4-fluorophenyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.519707
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.39865246
• LogD (pH = 7.4): 2.0839329
• Log P: 2.4674473
• Molar Refractivity: 96.6428 cm^3
• Polarizability: 36.849483 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.77
• LOG S: -1.91
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5