(3S,4S)-1-(3,5-dichloro-2-methoxybenzoyl)piperidine-3,4-diol

• ChemBase ID: 439059
• Molecular Formular: C13H15Cl2NO4
• Molecular Mass: 320.1685
• Monoisotopic Mass: 319.03781333
• SMILES: c1(C(=O)N2C[C@@H]([C@H](CC2)O)O)c(c(cc(c1)Cl)Cl)OC
• Canonical SMILES: COc1c(Cl)cc(cc1C(=O)N1CC[C@@H]([C@H](C1)O)O)Cl
• InChI: InChI=1S/C13H15Cl2NO4/c1-20-12-8(4-7(14)5-9(12)15)13(19)16-3-2-10(17)11(18)6-16/h4-5,10-11,17-18H,2-3,6H2,1H3/t10-,11-/m0/s1
• InChIKey: KRKJZZQINJKWHT-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(3,5-dichloro-2-methoxybenzoyl)piperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-1-(3,5-dichloro-2-methoxybenzoyl)piperidine-3,4-diol
• Synonyms: (3S*,4S*)-1-(3,5-dichloro-2-methoxybenzoyl)piperidine-3,4-diol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 2
• Log P: 1.2
• LOG S: -2.56

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.645954
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.94942117
• LogD (pH = 7.4): 0.949421
• Log P: 0.9494212
• Molar Refractivity: 75.824 cm^3
• Polarizability: 29.33869 Å^3
• Polar Surface Area: 70.0 Å^2