5-{[benzyl(methyl)amino]methyl}-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 828924
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCC1(CCN(CC1)C)O
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)NCC1(O)CCN(CC1)C
• InChI: InChI=1S/C20H28N4O3/c1-23-10-8-20(26,9-11-23)15-21-19(25)18-12-17(27-22-18)14-24(2)13-16-6-4-3-5-7-16/h3-7,12,26H,8-11,13-15H2,1-2H3,(H,21,25)
• InChIKey: LWZQTWWVGLXJNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[benzyl(methyl)amino]methyl}-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[benzyl(methyl)amino]methyl}-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[benzyl(methyl)amino]methyl}-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.179386
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.8135228
• LogD (pH = 7.4): -0.6643712
• Log P: 0.6443017
• Molar Refractivity: 105.7689 cm^3
• Polarizability: 40.109676 Å^3
• Polar Surface Area: 81.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.1
• LOG S: -3.14
• Polar Surface Area: 81.84 Å^2
• Rotatable Bonds: 7