[(3R,5R)-5-[(dimethylamino)methyl]-1-(2-fluoro-4-methylbenzenesulfonyl)piperidin-3-yl]methanol

• ChemBase ID: 833045
• Molecular Formular: C16H25FN2O3S
• Molecular Mass: 344.4447032
• Monoisotopic Mass: 344.15699189
• SMILES: S(=O)(=O)(N1C[C@H](C[C@H](C1)CO)CN(C)C)c1c(cc(cc1)C)F
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)S(=O)(=O)c1ccc(cc1F)C
• InChI: InChI=1S/C16H25FN2O3S/c1-12-4-5-16(15(17)6-12)23(21,22)19-9-13(8-18(2)3)7-14(10-19)11-20/h4-6,13-14,20H,7-11H2,1-3H3/t13-,14-/m1/s1
• InChIKey: LMISRACIYIEAJS-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,5R)-5-[(dimethylamino)methyl]-1-(2-fluoro-4-methylbenzenesulfonyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [(3R,5R)-5-[(dimethylamino)methyl]-1-(2-fluoro-4-methylbenzenesulfonyl)piperidin-3-yl]methanol
• Synonyms: {(3R*,5R*)-5-[(dimethylamino)methyl]-1-[(2-fluoro-4-methylphenyl)sulfonyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.42845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2022245
• LogD (pH = 7.4): -0.91303223
• Log P: 1.1815666
• Molar Refractivity: 89.7387 cm^3
• Polarizability: 35.063805 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.14
• LOG S: -1.68
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4