2-(2H-1,3-benzodioxol-5-yloxy)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethan-1-one

• ChemBase ID: 685127
• Molecular Formular: C18H25NO6
• Molecular Mass: 351.3942
• Monoisotopic Mass: 351.16818753
• SMILES: N1(C(=O)COc2cc3c(OCO3)cc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H25NO6/c1-13-10-19(7-5-18(13,21)6-8-22-2)17(20)11-23-14-3-4-15-16(9-14)25-12-24-15/h3-4,9,13,21H,5-8,10-12H2,1-2H3/t13-,18-/m1/s1
• InChIKey: BUXIJYPNZXWYAS-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethanone
• Synonyms: (3R*,4R*)-1-[(1,3-benzodioxol-5-yloxy)acetyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.401093
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.29133695
• LogD (pH = 7.4): 0.2913369
• Log P: 0.29133695
• Molar Refractivity: 89.9275 cm^3
• Polarizability: 35.5862 Å^3
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.91
• LOG S: -2.54
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 6