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

• ChemBase ID: 445557
• Molecular Formular: C29H34FN3O2S
• Molecular Mass: 507.6625632
• Monoisotopic Mass: 507.23557656
• SMILES: C(=O)(N1CC(COc2cc(CN3CCN(c4c(F)cccc4)CC3)ccc2)CCC1)Cc1sccc1
• Canonical SMILES: O=C(N1CCCC(C1)COc1cccc(c1)CN1CCN(CC1)c1ccccc1F)Cc1cccs1
• InChI: InChI=1S/C29H34FN3O2S/c30-27-10-1-2-11-28(27)32-15-13-31(14-16-32)20-23-6-3-8-25(18-23)35-22-24-7-4-12-33(21-24)29(34)19-26-9-5-17-36-26/h1-3,5-6,8-11,17-18,24H,4,7,12-16,19-22H2
• InChIKey: FCSJFINNYPZBKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4525893
• LogD (pH = 7.4): 4.933942
• Log P: 5.140992
• Molar Refractivity: 143.8822 cm^3
• Polarizability: 54.851673 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.78
• LOG S: -6.38
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 8