N-{[1-(5-phenyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide

• ChemBase ID: 425425
• Molecular Formular: C21H21N3O3S
• Molecular Mass: 395.47474
• Monoisotopic Mass: 395.13036255
• SMILES: c1(C(=O)N2CC(CNC(=O)c3sccc3)CCC2)c(onc1)c1ccccc1
• Canonical SMILES: O=C(c1cnoc1c1ccccc1)N1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C21H21N3O3S/c25-20(18-9-5-11-28-18)22-12-15-6-4-10-24(14-15)21(26)17-13-23-27-19(17)16-7-2-1-3-8-16/h1-3,5,7-9,11,13,15H,4,6,10,12,14H2,(H,22,25)
• InChIKey: UPQYVGNUMUVYDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(5-phenyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
• IUPAC Traditional name: N-{[1-(5-phenyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
• Synonyms: N-({1-[(5-phenylisoxazol-4-yl)carbonyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.156059
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5022476
• LogD (pH = 7.4): 2.5022478
• Log P: 2.5022478
• Molar Refractivity: 108.4907 cm^3
• Polarizability: 41.532776 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.11
• LOG S: -3.03
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5