(4S)-1-[4-(4-fluorophenyl)benzoyl]-3,3,4-trimethylpiperidin-4-ol

• ChemBase ID: 356508
• Molecular Formular: C21H24FNO2
• Molecular Mass: 341.4191632
• Monoisotopic Mass: 341.17910723
• SMILES: N1(C(=O)c2ccc(c3ccc(cc3)F)cc2)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: Fc1ccc(cc1)c1ccc(cc1)C(=O)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C21H24FNO2/c1-20(2)14-23(13-12-21(20,3)25)19(24)17-6-4-15(5-7-17)16-8-10-18(22)11-9-16/h4-11,25H,12-14H2,1-3H3/t21-/m0/s1
• InChIKey: PDCXODGMMBMUQF-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-1-[4-(4-fluorophenyl)benzoyl]-3,3,4-trimethylpiperidin-4-ol
• IUPAC Traditional name: (4S)-1-[4-(4-fluorophenyl)benzoyl]-3,3,4-trimethylpiperidin-4-ol
• Synonyms: (4S*)-1-[(4'-fluorobiphenyl-4-yl)carbonyl]-3,3,4-trimethylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5038805
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6314766
• LogD (pH = 7.4): 3.6314769
• Log P: 3.6314769
• Molar Refractivity: 97.4042 cm^3
• Polarizability: 38.375412 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.14
• LOG S: -4.37
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2