2-(3,4-dichlorophenyl)-1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethan-1-one

• ChemBase ID: 693945
• Molecular Formular: C14H17Cl2NO3
• Molecular Mass: 318.19568
• Monoisotopic Mass: 317.05854877
• SMILES: N1(C(=O)Cc2cc(c(cc2)Cl)Cl)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H17Cl2NO3/c1-14(20)4-5-17(8-12(14)18)13(19)7-9-2-3-10(15)11(16)6-9/h2-3,6,12,18,20H,4-5,7-8H2,1H3/t12-,14+/m0/s1
• InChIKey: PGQJZDIQULBGGT-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)-1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)-1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethanone
• Synonyms: (3S*,4R*)-1-[(3,4-dichlorophenyl)acetyl]-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466518
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3678346
• LogD (pH = 7.4): 1.3678342
• Log P: 1.3678346
• Molar Refractivity: 78.0504 cm^3
• Polarizability: 30.635475 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.81
• LOG S: -3.07
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2