3-{[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}-4H-chromen-4-one

• ChemBase ID: 757925
• Molecular Formular: C22H21NO5
• Molecular Mass: 379.40584
• Monoisotopic Mass: 379.14197278
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C22H21NO5/c24-18-11-23(10-15-12-26-19-4-2-1-3-17(19)22(15)25)8-7-16(18)14-5-6-20-21(9-14)28-13-27-20/h1-6,9,12,16,18,24H,7-8,10-11,13H2/t16-,18+/m0/s1
• InChIKey: QYESKVVNMNEWJF-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}-4H-chromen-4-one
• IUPAC Traditional name: 3-{[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}chromen-4-one
• Synonyms: 3-{[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470682
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7639952
• LogD (pH = 7.4): 2.2066712
• Log P: 2.3904793
• Molar Refractivity: 102.9837 cm^3
• Polarizability: 40.062363 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: 6
• H Donor: 1
• Log P: 2.28
• LOG S: -2.9
• Polar Surface Area: 72.14 Å^2
• Rotatable Bonds: 3