1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-methoxy-2-methylpropan-1-one

• ChemBase ID: 709658
• Molecular Formular: C17H23NO5
• Molecular Mass: 321.36822
• Monoisotopic Mass: 321.15762284
• SMILES: N1(C(=O)C(OC)(C)C)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: COC(C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2)(C)C
• InChI: InChI=1S/C17H23NO5/c1-17(2,21-3)16(20)18-7-6-12(13(19)9-18)11-4-5-14-15(8-11)23-10-22-14/h4-5,8,12-13,19H,6-7,9-10H2,1-3H3/t12-,13+/m0/s1
• InChIKey: JWYVRNQEWFKKRY-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-methoxy-2-methylpropan-1-one
• IUPAC Traditional name: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-methoxy-2-methylpropan-1-one
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(2-methoxy-2-methylpropanoyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.468199
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1419451
• LogD (pH = 7.4): 1.1419451
• Log P: 1.1419451
• Molar Refractivity: 83.7569 cm^3
• Polarizability: 33.040295 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.29
• LOG S: -2.65
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 3