(3S,4R)-1-{furo[3,2-c]pyridin-4-yl}-4-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 392082
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: c1(N2C[C@H]([C@H](CC2)CO)O)c2c(occ2)ccn1
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)c1nccc2c1cco2
• InChI: InChI=1S/C13H16N2O3/c16-8-9-2-5-15(7-11(9)17)13-10-3-6-18-12(10)1-4-14-13/h1,3-4,6,9,11,16-17H,2,5,7-8H2/t9-,11-/m1/s1
• InChIKey: LUVWFPMCSQXNHL-MWLCHTKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{furo[3,2-c]pyridin-4-yl}-4-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-1-{furo[3,2-c]pyridin-4-yl}-4-(hydroxymethyl)piperidin-3-ol
• Synonyms: (3S*,4R*)-1-furo[3,2-c]pyridin-4-yl-4-(hydroxymethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.436994
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.12751739
• LogD (pH = 7.4): 0.3585099
• Log P: 0.36251163
• Molar Refractivity: 67.2893 cm^3
• Polarizability: 26.512989 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.17
• LOG S: -0.87
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 2