(3S,4S)-N-(3,5-dichlorophenyl)-3,4-dihydroxypiperidine-1-carboxamide

• ChemBase ID: 398323
• Molecular Formular: C12H14Cl2N2O3
• Molecular Mass: 305.15716
• Monoisotopic Mass: 304.03814768
• SMILES: C(=O)(N1C[C@@H]([C@H](CC1)O)O)Nc1cc(cc(c1)Cl)Cl
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)Nc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C12H14Cl2N2O3/c13-7-3-8(14)5-9(4-7)15-12(19)16-2-1-10(17)11(18)6-16/h3-5,10-11,17-18H,1-2,6H2,(H,15,19)/t10-,11-/m0/s1
• InChIKey: DLEKHHPXMQJHHZ-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-N-(3,5-dichlorophenyl)-3,4-dihydroxypiperidine-1-carboxamide
• IUPAC Traditional name: (3S,4S)-N-(3,5-dichlorophenyl)-3,4-dihydroxypiperidine-1-carboxamide
• Synonyms: (3S*,4S*)-N-(3,5-dichlorophenyl)-3,4-dihydroxypiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.739726
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.160617
• LogD (pH = 7.4): 1.1606151
• Log P: 1.160617
• Molar Refractivity: 73.8221 cm^3
• Polarizability: 28.119482 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.81
• LOG S: -2.97
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 1