(4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,3,4-trimethylpiperidin-4-ol

• ChemBase ID: 862952
• Molecular Formular: C16H24FNO2
• Molecular Mass: 281.3656632
• Monoisotopic Mass: 281.17910723
• SMILES: C1([C@](CCN(C1)Cc1cc(c(cc1)OC)F)(O)C)(C)C
• Canonical SMILES: COc1ccc(cc1F)CN1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C16H24FNO2/c1-15(2)11-18(8-7-16(15,3)19)10-12-5-6-14(20-4)13(17)9-12/h5-6,9,19H,7-8,10-11H2,1-4H3/t16-/m0/s1
• InChIKey: DICGTWNYIMCEHP-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,3,4-trimethylpiperidin-4-ol
• IUPAC Traditional name: (4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,3,4-trimethylpiperidin-4-ol
• Synonyms: (4S*)-1-(3-fluoro-4-methoxybenzyl)-3,3,4-trimethylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5055485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.07176261
• LogD (pH = 7.4): 1.8264757
• Log P: 2.4699848
• Molar Refractivity: 78.4021 cm^3
• Polarizability: 30.487982 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.4
• LOG S: -2.29
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3