4-{[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase ID: 411900
• Molecular Formular: C18H24N2O3S
• Molecular Mass: 348.45976
• Monoisotopic Mass: 348.15076364
• SMILES: c1([C@H]2[C@@H](CN(Cc3c(c(ncc3CO)C)O)CC2)O)c(ccs1)C
• Canonical SMILES: OCc1cnc(c(c1CN1CC[C@H]([C@@H](C1)O)c1sccc1C)O)C
• InChI: InChI=1S/C18H24N2O3S/c1-11-4-6-24-18(11)14-3-5-20(9-16(14)22)8-15-13(10-21)7-19-12(2)17(15)23/h4,6-7,14,16,21-23H,3,5,8-10H2,1-2H3/t14-,16-/m1/s1
• InChIKey: LCDHZKQJNKECJL-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC Traditional name: 4-{[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol
• Synonyms: 5-(hydroxymethyl)-4-{[(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)piperidin-1-yl]methyl}-2-methylpyridin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.10323
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4097185
• LogD (pH = 7.4): 0.3215983
• Log P: 0.71162426
• Molar Refractivity: 95.8885 cm^3
• Polarizability: 36.659477 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.67
• LOG S: -2.16
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 4