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

• ChemBase ID: 829205
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C23H25N3O3/c1-28-20-11-5-7-17(13-20)15-26-12-6-10-19(16-26)24-23(27)21-14-22(29-25-21)18-8-3-2-4-9-18/h2-5,7-9,11,13-14,19H,6,10,12,15-16H2,1H3,(H,24,27)
• InChIKey: UPQNKIRLIOCFPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-5-phenyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[1-(3-methoxybenzyl)-3-piperidinyl]-5-phenyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.848125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5647824
• LogD (pH = 7.4): 3.137163
• Log P: 3.4161954
• Molar Refractivity: 112.4229 cm^3
• Polarizability: 44.07022 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.38
• LOG S: -4.49
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 5