1-[3-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 594242
• Molecular Formular: C28H34FN5O2
• Molecular Mass: 491.6002632
• Monoisotopic Mass: 491.26965357
• SMILES: C(=O)(N1CC(COc2cc(CN3CCN(c4c(F)cccc4)CC3)ccc2)CCC1)Cn1nccc1
• Canonical SMILES: O=C(N1CCCC(C1)COc1cccc(c1)CN1CCN(CC1)c1ccccc1F)Cn1cccn1
• InChI: InChI=1S/C28H34FN5O2/c29-26-9-1-2-10-27(26)32-16-14-31(15-17-32)19-23-6-3-8-25(18-23)36-22-24-7-4-12-33(20-24)28(35)21-34-13-5-11-30-34/h1-3,5-6,8-11,13,18,24H,4,7,12,14-17,19-22H2
• InChIKey: AINZRORNCBLAFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]-2-(pyrazol-1-yl)ethanone
• Synonyms: 1-(2-fluorophenyl)-4-(3-{[1-(1H-pyrazol-1-ylacetyl)-3-piperidinyl]methoxy}benzyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8076907
• LogD (pH = 7.4): 3.289154
• Log P: 3.4962058
• Molar Refractivity: 150.6727 cm^3
• Polarizability: 53.012558 Å^3
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.23
• LOG S: -5.18
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 8