methyl 4-{4-[2-(propan-2-ylsulfanyl)acetyl]piperazin-1-yl}benzoate

• ChemBase ID: 549283
• Molecular Formular: C17H24N2O3S
• Molecular Mass: 336.44906
• Monoisotopic Mass: 336.15076364
• SMILES: N1(C(=O)CSC(C)C)CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CSC(C)C
• InChI: InChI=1S/C17H24N2O3S/c1-13(2)23-12-16(20)19-10-8-18(9-11-19)15-6-4-14(5-7-15)17(21)22-3/h4-7,13H,8-12H2,1-3H3
• InChIKey: KYBGWJHCJCAHFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{4-[2-(propan-2-ylsulfanyl)acetyl]piperazin-1-yl}benzoate
• IUPAC Traditional name: methyl 4-{4-[2-(isopropylsulfanyl)acetyl]piperazin-1-yl}benzoate
• Synonyms: methyl 4-{4-[(isopropylthio)acetyl]-1-piperazinyl}benzoate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.74
• LOG S: -3.99
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 2.3381495
• LogD (pH = 7.4): 2.3381817
• Log P: 2.3381822
• Molar Refractivity: 94.5792 cm^3
• Polarizability: 36.01308 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0