2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[4-(methylsulfanyl)phenyl]acetic acid

• ChemBase ID: 397665
• Molecular Formular: C18H20N2O4S
• Molecular Mass: 360.4274
• Monoisotopic Mass: 360.11437813
• SMILES: C(=O)(N1CCN(C(C(=O)O)c2ccc(SC)cc2)CC1)c1occc1
• Canonical SMILES: CSc1ccc(cc1)C(N1CCN(CC1)C(=O)c1ccco1)C(=O)O
• InChI: InChI=1S/C18H20N2O4S/c1-25-14-6-4-13(5-7-14)16(18(22)23)19-8-10-20(11-9-19)17(21)15-3-2-12-24-15/h2-7,12,16H,8-11H2,1H3,(H,22,23)
• InChIKey: PFXSSHFYKIARIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[4-(methylsulfanyl)phenyl]acetic acid
• IUPAC Traditional name: [4-(furan-2-carbonyl)piperazin-1-yl][4-(methylsulfanyl)phenyl]acetic acid
• Synonyms: [4-(2-furoyl)piperazin-1-yl][4-(methylthio)phenyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0598497
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.65165615
• LogD (pH = 7.4): -0.9029656
• Log P: 1.1430528
• Molar Refractivity: 96.5722 cm^3
• Polarizability: 36.897984 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.54
• LOG S: -6.07
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 5