4-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase ID: 769498
• Molecular Formular: C15H25N3O4S2
• Molecular Mass: 375.5067
• Monoisotopic Mass: 375.1286483
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CC(N(Cc2sccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C15H25N3O4S2/c16-24(21,22)10-2-4-15(20)18-7-6-17(13(11-18)5-8-19)12-14-3-1-9-23-14/h1,3,9,13,19H,2,4-8,10-12H2,(H2,16,21,22)
• InChIKey: MSJMOXFIFGHSMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]-4-oxobutane-1-sulfonamide
• Synonyms: 4-[3-(2-hydroxyethyl)-4-(2-thienylmethyl)-1-piperazinyl]-4-oxo-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700933
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.478691
• LogD (pH = 7.4): -1.0187069
• Log P: -0.82489467
• Molar Refractivity: 93.7258 cm^3
• Polarizability: 37.272625 Å^3
• Polar Surface Area: 103.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.66
• LOG S: -2.68
• Polar Surface Area: 103.94 Å^2
• Rotatable Bonds: 8