(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(5-ethylfuran-2-yl)methyl]piperidin-3-ol

• ChemBase ID: 822257
• Molecular Formular: C19H23NO4
• Molecular Mass: 329.39022
• Monoisotopic Mass: 329.16270822
• SMILES: N1(C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)Cc1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23NO4/c1-2-14-4-5-15(24-14)10-20-8-7-16(17(21)11-20)13-3-6-18-19(9-13)23-12-22-18/h3-6,9,16-17,21H,2,7-8,10-12H2,1H3/t16-,17+/m0/s1
• InChIKey: KOEPKQFPXCLAAQ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(5-ethylfuran-2-yl)methyl]piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(5-ethylfuran-2-yl)methyl]piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(5-ethyl-2-furyl)methyl]piperidin-3-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.86
• Polar Surface Area: 55.07 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 2.65

JChem

• Molar Refractivity: 90.5023 cm^3
• Polarizability: 35.247265 Å^3
• Polar Surface Area: 55.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.470574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.05859392
• LogD (pH = 7.4): 1.7154559
• Log P: 2.5944457