2-(2-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}ethoxy)ethan-1-ol

• ChemBase ID: 617136
• Molecular Formular: C17H26FNO2
• Molecular Mass: 295.3922432
• Monoisotopic Mass: 295.1947573
• SMILES: N1(CC(CCc2c(F)cccc2)CCC1)CCOCCO
• Canonical SMILES: OCCOCCN1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C17H26FNO2/c18-17-6-2-1-5-16(17)8-7-15-4-3-9-19(14-15)10-12-21-13-11-20/h1-2,5-6,15,20H,3-4,7-14H2
• InChIKey: PMDVYKLNEJSIDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}ethoxy)ethan-1-ol
• IUPAC Traditional name: 2-(2-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}ethoxy)ethanol
• Synonyms: 2-(2-{3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}ethoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.121228
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.44199124
• LogD (pH = 7.4): 1.0660911
• Log P: 2.8340743
• Molar Refractivity: 83.4509 cm^3
• Polarizability: 32.27227 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -2.8
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 8