N-{3-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl}-4-fluorobenzamide

• ChemBase ID: 823287
• Molecular Formular: C19H24FN5O3
• Molecular Mass: 389.4239632
• Monoisotopic Mass: 389.18631787
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CCNC(=O)c2ccc(cc2)F)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)C1CCN(CC1)C(=O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H24FN5O3/c1-2-25-17(22-23-19(25)28)13-8-11-24(12-9-13)16(26)7-10-21-18(27)14-3-5-15(20)6-4-14/h3-6,13H,2,7-12H2,1H3,(H,21,27)(H,23,28)
• InChIKey: QPXHXIKYOGOYGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl}-4-fluorobenzamide
• IUPAC Traditional name: N-{3-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl}-4-fluorobenzamide
• Synonyms: N-{3-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl}-4-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.509654
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.86274743
• LogD (pH = 7.4): 0.86243975
• Log P: 0.86275166
• Molar Refractivity: 101.1982 cm^3
• Polarizability: 37.867344 Å^3
• Polar Surface Area: 94.11 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 1.25
• LOG S: -3.1
• Polar Surface Area: 100.09 Å^2