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

• ChemBase ID: 750767
• Molecular Formular: C17H23NO5
• Molecular Mass: 321.36822
• Monoisotopic Mass: 321.15762284
• SMILES: N1(C(=O)COC(C)C)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CC(OCC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H23NO5/c1-11(2)21-9-17(20)18-6-5-13(14(19)8-18)12-3-4-15-16(7-12)23-10-22-15/h3-4,7,11,13-14,19H,5-6,8-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: BTEZQYDPLGWKHD-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(propan-2-yloxy)ethan-1-one
• IUPAC Traditional name: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-isopropoxyethanone
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(isopropoxyacetyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.468227
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.91379803
• LogD (pH = 7.4): 0.913798
• Log P: 0.91379803
• Molar Refractivity: 83.7171 cm^3
• Polarizability: 33.040295 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.47
• LOG S: -2.8
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 4