2-{4-[3-phenyl-5-(thiomorpholine-4-sulfonyl)benzoyl]piperazin-1-yl}ethan-1-ol

• ChemBase ID: 452913
• Molecular Formular: C23H29N3O4S2
• Molecular Mass: 475.62406
• Monoisotopic Mass: 475.15994842
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCN(CC2)CCO)cc(c1)c1ccccc1)N1CCSCC1
• Canonical SMILES: OCCN1CCN(CC1)C(=O)c1cc(cc(c1)S(=O)(=O)N1CCSCC1)c1ccccc1
• InChI: InChI=1S/C23H29N3O4S2/c27-13-10-24-6-8-25(9-7-24)23(28)21-16-20(19-4-2-1-3-5-19)17-22(18-21)32(29,30)26-11-14-31-15-12-26/h1-5,16-18,27H,6-15H2
• InChIKey: ZSFQOPXOJGOOJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-phenyl-5-(thiomorpholine-4-sulfonyl)benzoyl]piperazin-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[3-phenyl-5-(thiomorpholine-4-sulfonyl)benzoyl]piperazin-1-yl}ethanol
• Synonyms: 2-(4-{[5-(4-thiomorpholinylsulfonyl)-3-biphenylyl]carbonyl}-1-piperazinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4092769
• LogD (pH = 7.4): 1.433306
• Log P: 1.4900228
• Molar Refractivity: 129.7198 cm^3
• Polarizability: 51.541813 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.66
• LOG S: -3.51
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 5