(3R,4R)-1-[(3,4-dimethoxypyridin-2-yl)methyl]-4-ethylpiperidine-3,4-diol

• ChemBase ID: 724085
• Molecular Formular: C15H24N2O4
• Molecular Mass: 296.36206
• Monoisotopic Mass: 296.17360726
• SMILES: c1(c(c(ccn1)OC)OC)CN1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)Cc1nccc(c1OC)OC
• InChI: InChI=1S/C15H24N2O4/c1-4-15(19)6-8-17(10-13(15)18)9-11-14(21-3)12(20-2)5-7-16-11/h5,7,13,18-19H,4,6,8-10H2,1-3H3/t13-,15-/m1/s1
• InChIKey: DYJODYARJMTFMX-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(3,4-dimethoxypyridin-2-yl)methyl]-4-ethylpiperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-1-[(3,4-dimethoxypyridin-2-yl)methyl]-4-ethylpiperidine-3,4-diol
• Synonyms: (3R*,4R*)-1-[(3,4-dimethoxypyridin-2-yl)methyl]-4-ethylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.393178
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.95481527
• LogD (pH = 7.4): -0.13863821
• Log P: -0.10603651
• Molar Refractivity: 78.8316 cm^3
• Polarizability: 31.256212 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: 0.48
• LOG S: -0.76
• Polar Surface Area: 75.05 Å^2
• Rotatable Bonds: 5