(3S,4S)-1-(5-chloro-2-methylbenzoyl)piperidine-3,4-diol

• ChemBase ID: 545644
• Molecular Formular: C13H16ClNO3
• Molecular Mass: 269.72404
• Monoisotopic Mass: 269.08187106
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)C)C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)c1cc(Cl)ccc1C
• InChI: InChI=1S/C13H16ClNO3/c1-8-2-3-9(14)6-10(8)13(18)15-5-4-11(16)12(17)7-15/h2-3,6,11-12,16-17H,4-5,7H2,1H3/t11-,12-/m0/s1
• InChIKey: OGBNOGQBSZWOGE-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.645955
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0164691
• LogD (pH = 7.4): 1.016469
• Log P: 1.0164692
• Molar Refractivity: 69.5972 cm^3
• Polarizability: 26.56987 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.53
• LOG S: -1.62
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 1