1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase ID: 378399
• Molecular Formular: C18H20N2O5
• Molecular Mass: 344.3618
• Monoisotopic Mass: 344.13722175
• SMILES: N1(C(=O)Cc2onc(c2)C)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C18H20N2O5/c1-11-6-13(25-19-11)8-18(22)20-5-4-14(15(21)9-20)12-2-3-16-17(7-12)24-10-23-16/h2-3,6-7,14-15,21H,4-5,8-10H2,1H3/t14-,15+/m0/s1
• InChIKey: RYFJSBJRFQFWHM-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(3-methylisoxazol-5-yl)acetyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.468332
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5647883
• LogD (pH = 7.4): 0.564793
• Log P: 0.5647931
• Molar Refractivity: 88.7292 cm^3
• Polarizability: 34.195076 Å^3
• Polar Surface Area: 85.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.71
• LOG S: -3.17
• Polar Surface Area: 85.03 Å^2
• Rotatable Bonds: 3