(3R,4S)-1-(3-fluoro-4-methylbenzenesulfonyl)-3,4-dimethylpiperidin-4-ol

• ChemBase ID: 539527
• Molecular Formular: C14H20FNO3S
• Molecular Mass: 301.3769032
• Monoisotopic Mass: 301.11479273
• SMILES: S(=O)(=O)(N1C[C@H]([C@](CC1)(O)C)C)c1cc(c(cc1)C)F
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)S(=O)(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C14H20FNO3S/c1-10-4-5-12(8-13(10)15)20(18,19)16-7-6-14(3,17)11(2)9-16/h4-5,8,11,17H,6-7,9H2,1-3H3/t11-,14+/m1/s1
• InChIKey: SZUIYRYZIYWFEI-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(3-fluoro-4-methylbenzenesulfonyl)-3,4-dimethylpiperidin-4-ol
• IUPAC Traditional name: (3R,4S)-1-(3-fluoro-4-methylbenzenesulfonyl)-3,4-dimethylpiperidin-4-ol
• Synonyms: (3R*,4S*)-1-[(3-fluoro-4-methylphenyl)sulfonyl]-3,4-dimethyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.713103
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7607119
• LogD (pH = 7.4): 1.7607118
• Log P: 1.7607119
• Molar Refractivity: 76.0458 cm^3
• Polarizability: 29.874535 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.98
• LOG S: -3.94
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1