1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(propan-2-ylsulfanyl)ethan-1-one

• ChemBase ID: 557827
• Molecular Formular: C17H24N2O3S
• Molecular Mass: 336.44906
• Monoisotopic Mass: 336.15076364
• SMILES: C(=O)(N1CCN(C(=O)CSC(C)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)CSC(C)C
• InChI: InChI=1S/C17H24N2O3S/c1-13(2)23-12-16(20)18-7-9-19(10-8-18)17(21)14-5-4-6-15(11-14)22-3/h4-6,11,13H,7-10,12H2,1-3H3
• InChIKey: MWDWSQPUYIDXJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(propan-2-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 2-(isopropylsulfanyl)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
• Synonyms: 1-[(isopropylthio)acetyl]-4-(3-methoxybenzoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3669825
• LogD (pH = 7.4): 1.3669826
• Log P: 1.3669826
• Molar Refractivity: 93.4603 cm^3
• Polarizability: 35.80795 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.82
• LOG S: -3.21
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5