1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-3-hydroxypropan-1-one

• ChemBase ID: 335436
• Molecular Formular: C18H26FN3O2
• Molecular Mass: 335.4163432
• Monoisotopic Mass: 335.20090531
• SMILES: N1(C(=O)CCO)CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: OCCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C18H26FN3O2/c19-16-5-1-2-6-17(16)21-11-9-20(10-12-21)15-4-3-8-22(14-15)18(24)7-13-23/h1-2,5-6,15,23H,3-4,7-14H2
• InChIKey: YEPUGKCWOGYENA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-3-hydroxypropan-1-one
• IUPAC Traditional name: 1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-3-hydroxypropan-1-one
• Synonyms: 3-{3-[4-(2-fluorophenyl)-1-piperazinyl]-1-piperidinyl}-3-oxo-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.771117
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.47750226
• LogD (pH = 7.4): 0.9984119
• Log P: 1.2019793
• Molar Refractivity: 92.6562 cm^3
• Polarizability: 35.14316 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.41
• LOG S: -2.85
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4