N-({1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)-1,3-oxazole-5-carboxamide

• ChemBase ID: 449289
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(C(=O)NCC2CN(Cc3cc(c(cc3)C)C)CCC2)ocnc1
• Canonical SMILES: O=C(c1cnco1)NCC1CCCN(C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H25N3O2/c1-14-5-6-16(8-15(14)2)11-22-7-3-4-17(12-22)9-21-19(23)18-10-20-13-24-18/h5-6,8,10,13,17H,3-4,7,9,11-12H2,1-2H3,(H,21,23)
• InChIKey: LKLYQDDXLYBIIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: N-({1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)-1,3-oxazole-5-carboxamide
• Synonyms: N-{[1-(3,4-dimethylbenzyl)piperidin-3-yl]methyl}-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.488198
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9441511
• LogD (pH = 7.4): 0.7025893
• Log P: 2.1897342
• Molar Refractivity: 95.4853 cm^3
• Polarizability: 35.95672 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: 1.94
• LOG S: -3.24
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5