N-{[1-(5-ethyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide

• ChemBase ID: 456648
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: c1(C(=O)N2CC(CNC(=O)c3ccc(cc3)c3ccccc3)CCC2)noc(c1)CC
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H27N3O3/c1-2-22-15-23(27-31-22)25(30)28-14-6-7-18(17-28)16-26-24(29)21-12-10-20(11-13-21)19-8-4-3-5-9-19/h3-5,8-13,15,18H,2,6-7,14,16-17H2,1H3,(H,26,29)
• InChIKey: CHQUIUNZEHUIRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(5-ethyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• IUPAC Traditional name: N-{[1-(5-ethyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• Synonyms: N-({1-[(5-ethyl-3-isoxazolyl)carbonyl]-3-piperidinyl}methyl)-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7772992
• LogD (pH = 7.4): 3.7772994
• Log P: 3.7772994
• Molar Refractivity: 121.025 cm^3
• Polarizability: 46.44758 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.14
• LOG S: -6.83
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5