{1-cyclohexyl-3-[(2,4-difluorophenyl)methyl]piperidin-3-yl}methanol

• ChemBase ID: 420476
• Molecular Formular: C19H27F2NO
• Molecular Mass: 323.4205864
• Monoisotopic Mass: 323.20607093
• SMILES: N1(CC(Cc2c(cc(cc2)F)F)(CO)CCC1)C1CCCCC1
• Canonical SMILES: OCC1(CCCN(C1)C1CCCCC1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C19H27F2NO/c20-16-8-7-15(18(21)11-16)12-19(14-23)9-4-10-22(13-19)17-5-2-1-3-6-17/h7-8,11,17,23H,1-6,9-10,12-14H2
• InChIKey: HWKMDFBFKIRHIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-cyclohexyl-3-[(2,4-difluorophenyl)methyl]piperidin-3-yl}methanol
• IUPAC Traditional name: {1-cyclohexyl-3-[(2,4-difluorophenyl)methyl]piperidin-3-yl}methanol
• Synonyms: [1-cyclohexyl-3-(2,4-difluorobenzyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060297
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.83394057
• LogD (pH = 7.4): 2.2497635
• Log P: 4.1657853
• Molar Refractivity: 88.9175 cm^3
• Polarizability: 34.199883 Å^3
• Polar Surface Area: 23.47 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: 3.91
• LOG S: -3.62
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4