4-(4-fluorophenyl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]butan-1-one

• ChemBase ID: 688790
• Molecular Formular: C17H24FNO2
• Molecular Mass: 293.3763632
• Monoisotopic Mass: 293.17910723
• SMILES: N1(C(=O)CCCc2ccc(F)cc2)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: Fc1ccc(cc1)CCCC(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C17H24FNO2/c1-13-12-19(11-10-17(13,2)21)16(20)5-3-4-14-6-8-15(18)9-7-14/h6-9,13,21H,3-5,10-12H2,1-2H3/t13-,17+/m1/s1
• InChIKey: SOPXCYVDPVTWLY-DYVFJYSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]butan-1-one
• IUPAC Traditional name: 4-(4-fluorophenyl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]butan-1-one
• Synonyms: (3R*,4S*)-1-[4-(4-fluorophenyl)butanoyl]-3,4-dimethyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.716387
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3612025
• LogD (pH = 7.4): 2.3612027
• Log P: 2.3612027
• Molar Refractivity: 81.1785 cm^3
• Polarizability: 31.344347 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.92
• LOG S: -3.83
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4