2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(2-hydroxyethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 341573
• Molecular Formular: C17H25FN2O2
• Molecular Mass: 308.3910032
• Monoisotopic Mass: 308.19000627
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N1CCC(CC1)CCO
• Canonical SMILES: OCCC1CCN(CC1)C(=O)C(c1ccccc1F)N(C)C
• InChI: InChI=1S/C17H25FN2O2/c1-19(2)16(14-5-3-4-6-15(14)18)17(22)20-10-7-13(8-11-20)9-12-21/h3-6,13,16,21H,7-12H2,1-2H3
• InChIKey: IUCKOIVTVDFGCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(2-hydroxyethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(2-hydroxyethyl)piperidin-1-yl]ethanone
• Synonyms: 2-{1-[(dimethylamino)(2-fluorophenyl)acetyl]-4-piperidinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.086569
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.66058445
• LogD (pH = 7.4): 1.4989771
• Log P: 1.5329689
• Molar Refractivity: 85.4829 cm^3
• Polarizability: 32.86929 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.84
• LOG S: -3.02
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5