(3S,4S)-N-(2,4-dimethoxyphenyl)-3,4-dihydroxypiperidine-1-carboxamide

• ChemBase ID: 839627
• Molecular Formular: C14H20N2O5
• Molecular Mass: 296.319
• Monoisotopic Mass: 296.13722175
• SMILES: C(=O)(N1C[C@@H]([C@H](CC1)O)O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)N1CC[C@@H]([C@H](C1)O)O
• InChI: InChI=1S/C14H20N2O5/c1-20-9-3-4-10(13(7-9)21-2)15-14(19)16-6-5-11(17)12(18)8-16/h3-4,7,11-12,17-18H,5-6,8H2,1-2H3,(H,15,19)/t11-,12-/m0/s1
• InChIKey: GTSWLFRNNAAKLH-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-N-(2,4-dimethoxyphenyl)-3,4-dihydroxypiperidine-1-carboxamide
• IUPAC Traditional name: (3S,4S)-N-(2,4-dimethoxyphenyl)-3,4-dihydroxypiperidine-1-carboxamide
• Synonyms: (3S*,4S*)-N-(2,4-dimethoxyphenyl)-3,4-dihydroxypiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.171936
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.36281493
• LogD (pH = 7.4): -0.36282182
• Log P: -0.36281484
• Molar Refractivity: 77.1389 cm^3
• Polarizability: 29.342007 Å^3
• Polar Surface Area: 91.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.63
• LOG S: -2.13
• Polar Surface Area: 91.26 Å^2
• Rotatable Bonds: 3