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

• ChemBase ID: 567750
• Molecular Formular: C16H25N3O3S
• Molecular Mass: 339.453
• Monoisotopic Mass: 339.16166268
• SMILES: S(=O)(=O)(NCC(=O)NC1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(NC1CCCN(C1)CCc1ccccc1)CNS(=O)(=O)C
• InChI: InChI=1S/C16H25N3O3S/c1-23(21,22)17-12-16(20)18-15-8-5-10-19(13-15)11-9-14-6-3-2-4-7-14/h2-4,6-7,15,17H,5,8-13H2,1H3,(H,18,20)
• InChIKey: GOGAHGHPLSHRTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.158494
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7485533
• LogD (pH = 7.4): -0.98948467
• Log P: -0.04953879
• Molar Refractivity: 90.365 cm^3
• Polarizability: 35.99855 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.51
• LOG S: -2.11
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6