3-methoxy-5-{4-[2-(methylsulfanyl)ethyl]piperazine-1-carbonyl}benzoic acid

• ChemBase ID: 766317
• Molecular Formular: C16H22N2O4S
• Molecular Mass: 338.42188
• Monoisotopic Mass: 338.13002819
• SMILES: C(=O)(c1cc(C(=O)O)cc(c1)OC)N1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCN(CC1)C(=O)c1cc(OC)cc(c1)C(=O)O
• InChI: InChI=1S/C16H22N2O4S/c1-22-14-10-12(9-13(11-14)16(20)21)15(19)18-5-3-17(4-6-18)7-8-23-2/h9-11H,3-8H2,1-2H3,(H,20,21)
• InChIKey: YSQPLYWELWWLLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5-{4-[2-(methylsulfanyl)ethyl]piperazine-1-carbonyl}benzoic acid
• IUPAC Traditional name: 3-methoxy-5-{4-[2-(methylsulfanyl)ethyl]piperazine-1-carbonyl}benzoic acid
• Synonyms: 3-methoxy-5-({4-[2-(methylthio)ethyl]piperazin-1-yl}carbonyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5448046
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2460357
• LogD (pH = 7.4): -1.646286
• Log P: -1.2470851
• Molar Refractivity: 91.8252 cm^3
• Polarizability: 34.78833 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: 1.94
• LOG S: -3.32
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6