4-{[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase ID: 847656
• Molecular Formular: C20H24N2O5
• Molecular Mass: 372.41496
• Monoisotopic Mass: 372.16852188
• SMILES: c1(c(c(ncc1CO)C)O)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: OCc1cnc(c(c1CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2)O)C
• InChI: InChI=1S/C20H24N2O5/c1-12-20(25)16(14(10-23)7-21-12)8-22-5-4-15(17(24)9-22)13-2-3-18-19(6-13)27-11-26-18/h2-3,6-7,15,17,23-25H,4-5,8-11H2,1H3/t15-,17+/m0/s1
• InChIKey: OKEZYBIEEWQTLR-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.117944
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.2375524
• LogD (pH = 7.4): -0.51249236
• Log P: -0.11586753
• Molar Refractivity: 99.6691 cm^3
• Polarizability: 38.72558 Å^3
• Polar Surface Area: 95.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 1.14
• LOG S: -1.88
• Polar Surface Area: 95.28 Å^2
• Rotatable Bonds: 4