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

• ChemBase ID: 831422
• Molecular Formular: C18H26FN3O2
• Molecular Mass: 335.4163432
• Monoisotopic Mass: 335.20090531
• SMILES: N1(C(=O)COC)CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C18H26FN3O2/c1-24-14-18(23)22-8-4-5-15(13-22)20-9-11-21(12-10-20)17-7-3-2-6-16(17)19/h2-3,6-7,15H,4-5,8-14H2,1H3
• InChIKey: ONLPXLDVRDDEFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC Traditional name: 1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-methoxyethanone
• Synonyms: 1-(2-fluorophenyl)-4-[1-(methoxyacetyl)-3-piperidinyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.822609
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.027286025
• LogD (pH = 7.4): 1.4400713
• Log P: 1.608093
• Molar Refractivity: 92.708 cm^3
• Polarizability: 35.213894 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.6
• LOG S: -1.45
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 3