3-hydroxy-1-[(3-methylphenyl)methyl]-3-{[(1,2-oxazol-3-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase ID: 821827
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCc1nocc1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNCc1nocc1
• InChI: InChI=1S/C18H23N3O3/c1-14-4-2-5-15(10-14)12-21-8-3-7-18(23,17(21)22)13-19-11-16-6-9-24-20-16/h2,4-6,9-10,19,23H,3,7-8,11-13H2,1H3
• InChIKey: WVGRFNDKWDIOBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-[(3-methylphenyl)methyl]-3-{[(1,2-oxazol-3-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC Traditional name: 3-hydroxy-1-[(3-methylphenyl)methyl]-3-{[(1,2-oxazol-3-ylmethyl)amino]methyl}piperidin-2-one
• Synonyms: 3-hydroxy-3-{[(3-isoxazolylmethyl)amino]methyl}-1-(3-methylbenzyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.44946
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.23073965
• LogD (pH = 7.4): 1.1723328
• Log P: 1.3375089
• Molar Refractivity: 91.1231 cm^3
• Polarizability: 35.033024 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.48
• LOG S: -2.97
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 6