4-[2-(2-hydroxyethoxy)ethyl]-N-[4-(methylsulfanyl)phenyl]piperazine-1-carboxamide

• ChemBase ID: 793370
• Molecular Formular: C16H25N3O3S
• Molecular Mass: 339.453
• Monoisotopic Mass: 339.16166268
• SMILES: C(=O)(N1CCN(CC1)CCOCCO)Nc1ccc(SC)cc1
• Canonical SMILES: OCCOCCN1CCN(CC1)C(=O)Nc1ccc(cc1)SC
• InChI: InChI=1S/C16H25N3O3S/c1-23-15-4-2-14(3-5-15)17-16(21)19-8-6-18(7-9-19)10-12-22-13-11-20/h2-5,20H,6-13H2,1H3,(H,17,21)
• InChIKey: VUPYIMIHEJJANU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-hydroxyethoxy)ethyl]-N-[4-(methylsulfanyl)phenyl]piperazine-1-carboxamide
• IUPAC Traditional name: 4-[2-(2-hydroxyethoxy)ethyl]-N-[4-(methylsulfanyl)phenyl]piperazine-1-carboxamide
• Synonyms: 4-[2-(2-hydroxyethoxy)ethyl]-N-[4-(methylthio)phenyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.443878
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.15826362
• LogD (pH = 7.4): 0.9845924
• Log P: 1.063022
• Molar Refractivity: 95.5359 cm^3
• Polarizability: 36.238224 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.21
• LOG S: -3.17
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 7