N-(3-{[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]sulfonyl}phenyl)acetamide

• ChemBase ID: 634269
• Molecular Formular: C22H28N2O4S
• Molecular Mass: 416.53372
• Monoisotopic Mass: 416.17697839
• SMILES: S(=O)(=O)(N1CCC(CC1)(CCc1ccccc1)CO)c1cc(NC(=O)C)ccc1
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)c1cccc(c1)NC(=O)C)CCc1ccccc1
• InChI: InChI=1S/C22H28N2O4S/c1-18(26)23-20-8-5-9-21(16-20)29(27,28)24-14-12-22(17-25,13-15-24)11-10-19-6-3-2-4-7-19/h2-9,16,25H,10-15,17H2,1H3,(H,23,26)
• InChIKey: LTDFSQPUSMVTGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]sulfonyl}phenyl)acetamide
• IUPAC Traditional name: N-{3-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-ylsulfonyl]phenyl}acetamide
• Synonyms: N-(3-{[4-(hydroxymethyl)-4-(2-phenylethyl)-1-piperidinyl]sulfonyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.762515
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4439416
• LogD (pH = 7.4): 2.4439414
• Log P: 2.4439416
• Molar Refractivity: 115.1097 cm^3
• Polarizability: 44.62664 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.01
• LOG S: -4.96
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6