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

• ChemBase ID: 853446
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: c1(C(=O)N2CC(CNC(=O)c3ccc(cc3)c3ccccc3)CCC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C26H29N3O3/c1-3-23-24(18(2)32-28-23)26(31)29-15-7-8-19(17-29)16-27-25(30)22-13-11-21(12-14-22)20-9-5-4-6-10-20/h4-6,9-14,19H,3,7-8,15-17H2,1-2H3,(H,27,30)
• InChIKey: DQQUUSBPFQBRBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7008255
• LogD (pH = 7.4): 3.7008326
• Log P: 3.7008326
• Molar Refractivity: 126.0914 cm^3
• Polarizability: 48.20648 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: 3.41
• LOG S: -6.61
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5