(3R,4S)-1-(3-fluoropyridin-2-yl)-3,4-dimethylpiperidin-4-ol

• ChemBase ID: 587828
• Molecular Formular: C12H17FN2O
• Molecular Mass: 224.2745832
• Monoisotopic Mass: 224.13249139
• SMILES: N1(c2ncccc2F)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)c1ncccc1F
• InChI: InChI=1S/C12H17FN2O/c1-9-8-15(7-5-12(9,2)16)11-10(13)4-3-6-14-11/h3-4,6,9,16H,5,7-8H2,1-2H3/t9-,12+/m1/s1
• InChIKey: QYMCBJDENOMPEH-SKDRFNHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(3-fluoropyridin-2-yl)-3,4-dimethylpiperidin-4-ol
• IUPAC Traditional name: (3R,4S)-1-(3-fluoropyridin-2-yl)-3,4-dimethylpiperidin-4-ol
• Synonyms: (3R*,4S*)-1-(3-fluoro-2-pyridinyl)-3,4-dimethyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.716509
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6617781
• LogD (pH = 7.4): 1.6785185
• Log P: 1.6787366
• Molar Refractivity: 61.6385 cm^3
• Polarizability: 23.032608 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.92
• LOG S: -2.48
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 1