(3S,4S)-1-(5-chloro-2-fluorobenzoyl)-4-methylpiperidine-3,4-diol

• ChemBase ID: 329786
• Molecular Formular: C13H15ClFNO3
• Molecular Mass: 287.7145032
• Monoisotopic Mass: 287.07244925
• SMILES: C(=O)(c1c(ccc(c1)Cl)F)N1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CC[C@]([C@H](C1)O)(C)O)F
• InChI: InChI=1S/C13H15ClFNO3/c1-13(19)4-5-16(7-11(13)17)12(18)9-6-8(14)2-3-10(9)15/h2-3,6,11,17,19H,4-5,7H2,1H3/t11-,13-/m0/s1
• InChIKey: QHRLGOOZKBKEBM-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466088
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9263264
• LogD (pH = 7.4): 0.92632604
• Log P: 0.92632645
• Molar Refractivity: 69.4106 cm^3
• Polarizability: 26.41233 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: 0.19
• LOG S: -1.46
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 1