(4S)-1-(3-hydroxy-1,2-oxazole-5-carbonyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase ID: 543026
• Molecular Formular: C13H20N2O5
• Molecular Mass: 284.3083
• Monoisotopic Mass: 284.13722175
• SMILES: c1(C(=O)N2CC([C@](CC2)(O)COC)(C)C)cc(no1)O
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1onc(c1)O
• InChI: InChI=1S/C13H20N2O5/c1-12(2)7-15(5-4-13(12,18)8-19-3)11(17)9-6-10(16)14-20-9/h6,18H,4-5,7-8H2,1-3H3,(H,14,16)/t13-/m1/s1
• InChIKey: MMHGANWWUYFCLS-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-1-(3-hydroxy-1,2-oxazole-5-carbonyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC Traditional name: (4S)-1-(3-hydroxy-1,2-oxazole-5-carbonyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• Synonyms: (4S)-1-[(3-hydroxy-5-isoxazolyl)carbonyl]-4-(methoxymethyl)-3,3-dimethyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.4656677
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.299882
• LogD (pH = 7.4): -1.624515
• Log P: 0.013204914
• Molar Refractivity: 71.9604 cm^3
• Polarizability: 27.073193 Å^3
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.82
• LOG S: -1.88
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 3