3-(ethylsulfanyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one

• ChemBase ID: 474025
• Molecular Formular: C17H24N2O3S
• Molecular Mass: 336.44906
• Monoisotopic Mass: 336.15076364
• SMILES: C(=O)(N1CCN(C(=O)CCSCC)CC1)c1ccc(cc1)OC
• Canonical SMILES: CCSCCC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C17H24N2O3S/c1-3-23-13-8-16(20)18-9-11-19(12-10-18)17(21)14-4-6-15(22-2)7-5-14/h4-7H,3,8-13H2,1-2H3
• InChIKey: XVLVOLRGCBAOGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethylsulfanyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(ethylsulfanyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one
• Synonyms: 1-[3-(ethylthio)propanoyl]-4-(4-methoxybenzoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.498754
• LogD (pH = 7.4): 1.4987541
• Log P: 1.4987541
• Molar Refractivity: 93.5933 cm^3
• Polarizability: 35.803593 Å^3
• Polar Surface Area: 49.85 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: 1.65
• LOG S: -3.06
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6