1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase ID: 359261
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: N1(C(=O)Cc2cscc2)CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)CCOc1ccccc1)Cc1cscc1
• InChI: InChI=1S/C18H22N2O2S/c21-18(14-16-6-13-23-15-16)20-9-7-19(8-10-20)11-12-22-17-4-2-1-3-5-17/h1-6,13,15H,7-12,14H2
• InChIKey: HEBWDYNYECLXPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-(thiophen-3-yl)ethanone
• Synonyms: 1-(2-phenoxyethyl)-4-(3-thienylacetyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2762548
• LogD (pH = 7.4): 2.439974
• Log P: 2.5230148
• Molar Refractivity: 92.6893 cm^3
• Polarizability: 35.984997 Å^3
• Polar Surface Area: 32.78 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: 2.82
• LOG S: -4.02
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6