{3-[(4-fluorophenyl)methyl]-1-methylpiperidin-3-yl}methanol

• ChemBase ID: 496409
• Molecular Formular: C14H20FNO
• Molecular Mass: 237.3131032
• Monoisotopic Mass: 237.15289249
• SMILES: C1(CN(CCC1)C)(Cc1ccc(F)cc1)CO
• Canonical SMILES: OCC1(CCCN(C1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C14H20FNO/c1-16-8-2-7-14(10-16,11-17)9-12-3-5-13(15)6-4-12/h3-6,17H,2,7-11H2,1H3
• InChIKey: QBJZHPMNQWHCLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(4-fluorophenyl)methyl]-1-methylpiperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(4-fluorophenyl)methyl]-1-methylpiperidin-3-yl}methanol
• Synonyms: [3-(4-fluorobenzyl)-1-methyl-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.840346
• LogD (pH = 7.4): 0.84716284
• Log P: 2.2238126
• Molar Refractivity: 67.6869 cm^3
• Polarizability: 26.049208 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.06047
• H Acceptors: 2
• H Donor: 1

供应商提供(Chembridge)

• Log P: 1.99
• LOG S: -1.44
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 1