(3R,4R)-1-[(3,4-dimethoxypyridin-2-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 669728
• Molecular Formular: C14H22N2O4
• Molecular Mass: 282.33548
• Monoisotopic Mass: 282.15795719
• SMILES: c1(c(c(ccn1)OC)OC)CN1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)Cc1nccc(c1OC)OC
• InChI: InChI=1S/C14H22N2O4/c1-19-13-3-5-15-11(14(13)20-2)7-16-6-4-10(9-17)12(18)8-16/h3,5,10,12,17-18H,4,6-9H2,1-2H3/t10-,12+/m1/s1
• InChIKey: JOVQBSNSYZPQOS-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(3,4-dimethoxypyridin-2-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[(3,4-dimethoxypyridin-2-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
• Synonyms: (3R*,4R*)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-(hydroxymethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.451132
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6567122
• LogD (pH = 7.4): -0.82559466
• Log P: -0.791587
• Molar Refractivity: 74.653 cm^3
• Polarizability: 29.421661 Å^3
• Polar Surface Area: 75.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.42
• LOG S: 0.11
• Polar Surface Area: 75.05 Å^2
• Rotatable Bonds: 5