N-(3-chloro-4-fluorophenyl)-3-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}propanamide

• ChemBase ID: 327024
• Molecular Formular: C23H24ClFN4O2
• Molecular Mass: 442.9136632
• Monoisotopic Mass: 442.15718193
• SMILES: n1c(noc1CN1CCC(CCC(=O)Nc2cc(c(cc2)F)Cl)CC1)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C23H24ClFN4O2/c24-19-14-18(7-8-20(19)25)26-21(30)9-6-16-10-12-29(13-11-16)15-22-27-23(28-31-22)17-4-2-1-3-5-17/h1-5,7-8,14,16H,6,9-13,15H2,(H,26,30)
• InChIKey: GHRLUEXAYBZHOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-fluorophenyl)-3-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(3-chloro-4-fluorophenyl)-3-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}propanamide
• Synonyms: N-(3-chloro-4-fluorophenyl)-3-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.134459
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9311042
• LogD (pH = 7.4): 4.6421638
• Log P: 5.1184072
• Molar Refractivity: 130.8114 cm^3
• Polarizability: 45.449917 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.81
• LOG S: -5.94
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 7