2-[({3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxopiperidin-3-yl}methyl)amino]-N-methylethane-1-sulfonamide

• ChemBase ID: 526203
• Molecular Formular: C17H27N3O4S
• Molecular Mass: 369.47898
• Monoisotopic Mass: 369.17222736
• SMILES: S(=O)(=O)(CCNCC1(C(=O)N(Cc2cc(ccc2)C)CCC1)O)NC
• Canonical SMILES: CNS(=O)(=O)CCNCC1(O)CCCN(C1=O)Cc1cccc(c1)C
• InChI: InChI=1S/C17H27N3O4S/c1-14-5-3-6-15(11-14)12-20-9-4-7-17(22,16(20)21)13-19-8-10-25(23,24)18-2/h3,5-6,11,18-19,22H,4,7-10,12-13H2,1-2H3
• InChIKey: JYZNAYNYAORIJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxopiperidin-3-yl}methyl)amino]-N-methylethane-1-sulfonamide
• IUPAC Traditional name: 2-[({3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxopiperidin-3-yl}methyl)amino]-N-methylethanesulfonamide
• Synonyms: 2-({[3-hydroxy-1-(3-methylbenzyl)-2-oxopiperidin-3-yl]methyl}amino)-N-methylethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.616513
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.582177
• LogD (pH = 7.4): -0.8502051
• Log P: -0.16389064
• Molar Refractivity: 96.7091 cm^3
• Polarizability: 38.47671 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.13
• LOG S: -3.09
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 7