2-[4-(ethoxycarbonyl)piperazin-1-yl]-2-[3-(methylsulfanyl)phenyl]acetic acid

• ChemBase ID: 695414
• Molecular Formular: C16H22N2O4S
• Molecular Mass: 338.42188
• Monoisotopic Mass: 338.13002819
• SMILES: N1(C(=O)OCC)CCN(C(c2cc(SC)ccc2)C(=O)O)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(c1cccc(c1)SC)C(=O)O
• InChI: InChI=1S/C16H22N2O4S/c1-3-22-16(21)18-9-7-17(8-10-18)14(15(19)20)12-5-4-6-13(11-12)23-2/h4-6,11,14H,3,7-10H2,1-2H3,(H,19,20)
• InChIKey: YOIDMPIQHRZGMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(ethoxycarbonyl)piperazin-1-yl]-2-[3-(methylsulfanyl)phenyl]acetic acid
• IUPAC Traditional name: [4-(ethoxycarbonyl)piperazin-1-yl][3-(methylsulfanyl)phenyl]acetic acid
• Synonyms: [4-(ethoxycarbonyl)piperazin-1-yl][3-(methylthio)phenyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.84265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39803892
• LogD (pH = 7.4): -0.9514061
• Log P: 0.69810104
• Molar Refractivity: 89.883 cm^3
• Polarizability: 35.02154 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.46
• LOG S: -5.84
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6