2-methanesulfonamido-N-[1-(3-methylphenyl)piperidin-4-yl]acetamide

• ChemBase ID: 670368
• Molecular Formular: C15H23N3O3S
• Molecular Mass: 325.42642
• Monoisotopic Mass: 325.14601261
• SMILES: S(=O)(=O)(NCC(=O)NC1CCN(c2cc(ccc2)C)CC1)C
• Canonical SMILES: O=C(NC1CCN(CC1)c1cccc(c1)C)CNS(=O)(=O)C
• InChI: InChI=1S/C15H23N3O3S/c1-12-4-3-5-14(10-12)18-8-6-13(7-9-18)17-15(19)11-16-22(2,20)21/h3-5,10,13,16H,6-9,11H2,1-2H3,(H,17,19)
• InChIKey: AFUAUMMSNBAETE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonamido-N-[1-(3-methylphenyl)piperidin-4-yl]acetamide
• IUPAC Traditional name: 2-methanesulfonamido-N-[1-(3-methylphenyl)piperidin-4-yl]acetamide
• Synonyms: N~1~-[1-(3-methylphenyl)piperidin-4-yl]-N~2~-(methylsulfonyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.152506
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.27113733
• LogD (pH = 7.4): 0.008751821
• Log P: 0.014491036
• Molar Refractivity: 86.7579 cm^3
• Polarizability: 33.786602 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.41
• LOG S: -1.92
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4