N-{[1-(9H-fluoren-2-ylmethyl)piperidin-3-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 318744
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: c1(noc(c1)C)C(=O)NCC1CN(Cc2cc3c(c4c(C3)cccc4)cc2)CCC1
• Canonical SMILES: Cc1onc(c1)C(=O)NCC1CCCN(C1)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C25H27N3O2/c1-17-11-24(27-30-17)25(29)26-14-19-5-4-10-28(16-19)15-18-8-9-23-21(12-18)13-20-6-2-3-7-22(20)23/h2-3,6-9,11-12,19H,4-5,10,13-16H2,1H3,(H,26,29)
• InChIKey: MWNIOYOIDADZJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(9H-fluoren-2-ylmethyl)piperidin-3-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{[1-(9H-fluoren-2-ylmethyl)piperidin-3-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide
• Synonyms: N-{[1-(9H-fluoren-2-ylmethyl)-3-piperidinyl]methyl}-5-methyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.430945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8729984
• LogD (pH = 7.4): 2.5129266
• Log P: 4.0167294
• Molar Refractivity: 119.8511 cm^3
• Polarizability: 46.1898 Å^3
• Polar Surface Area: 58.37 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: 4.31
• LOG S: -5.81
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5