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

• ChemBase ID: 469914
• Molecular Formular: C18H26FN3O2
• Molecular Mass: 335.4163432
• Monoisotopic Mass: 335.20090531
• SMILES: N1(C(=O)CCO)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: OCCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H26FN3O2/c19-15-3-5-16(6-4-15)20-9-11-21(12-10-20)17-2-1-8-22(14-17)18(24)7-13-23/h3-6,17,23H,1-2,7-14H2
• InChIKey: KQFWMAIVQSCZHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-3-hydroxypropan-1-one
• IUPAC Traditional name: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-3-hydroxypropan-1-one
• Synonyms: 3-{3-[4-(4-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): -0.89388674
• LogD (pH = 7.4): 0.7837328
• Log P: 1.2019793
• Molar Refractivity: 92.6562 cm^3
• Polarizability: 35.14189 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: 1.14
• LOG S: -2.62
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4