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

• ChemBase ID: 546320
• Molecular Formular: C24H30FN3O2
• Molecular Mass: 411.5123032
• Monoisotopic Mass: 411.23220544
• SMILES: N1(C(=O)CCOc2ccccc2)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C24H30FN3O2/c25-20-8-10-21(11-9-20)26-14-16-27(17-15-26)22-5-4-13-28(19-22)24(29)12-18-30-23-6-2-1-3-7-23/h1-3,6-11,22H,4-5,12-19H2
• InChIKey: HZCWSQBBMSLNRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-3-phenoxypropan-1-one
• IUPAC Traditional name: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-3-phenoxypropan-1-one
• Synonyms: 1-(4-fluorophenyl)-4-[1-(3-phenoxypropanoyl)-3-piperidinyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4402648
• LogD (pH = 7.4): 3.1178844
• Log P: 3.536131
• Molar Refractivity: 116.9161 cm^3
• Polarizability: 44.76835 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.6
• LOG S: -3.92
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6