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

• ChemBase ID: 420340
• Molecular Formular: C19H23NO4
• Molecular Mass: 329.39022
• Monoisotopic Mass: 329.16270822
• SMILES: c1(oc(c(c1)C)C)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C19H23NO4/c1-12-7-15(24-13(12)2)9-20-6-5-16(17(21)10-20)14-3-4-18-19(8-14)23-11-22-18/h3-4,7-8,16-17,21H,5-6,9-11H2,1-2H3/t16-,17+/m0/s1
• InChIKey: ZXIIRATZKZLRIG-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470576
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18496609
• LogD (pH = 7.4): 1.5824718
• Log P: 2.5853448
• Molar Refractivity: 91.0195 cm^3
• Polarizability: 35.17059 Å^3
• Polar Surface Area: 55.07 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: 2.58
• LOG S: -2.8
• Polar Surface Area: 55.07 Å^2
• Rotatable Bonds: 3