1-[4-(4-acetylphenyl)piperazin-1-yl]-2-(pyrrolidin-3-yl)ethan-1-one

• ChemBase ID: 782763
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: N1(C(=O)CC2CNCC2)CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(cc1)C(=O)C)CC1CNCC1
• InChI: InChI=1S/C18H25N3O2/c1-14(22)16-2-4-17(5-3-16)20-8-10-21(11-9-20)18(23)12-15-6-7-19-13-15/h2-5,15,19H,6-13H2,1H3
• InChIKey: PNKRZXLPCVSXLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-(pyrrolidin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-(pyrrolidin-3-yl)ethanone
• Synonyms: 1-{4-[4-(pyrrolidin-3-ylacetyl)piperazin-1-yl]phenyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.5634
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6022925
• LogD (pH = 7.4): -2.509775
• Log P: 0.63851553
• Molar Refractivity: 91.5394 cm^3
• Polarizability: 34.89397 Å^3
• Polar Surface Area: 52.65 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: 0.74
• LOG S: -2.13
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4