N-(3-ethylphenyl)-3-[(1-methanesulfonylpiperidin-4-yl)amino]propanamide

• ChemBase ID: 790547
• Molecular Formular: C17H27N3O3S
• Molecular Mass: 353.47958
• Monoisotopic Mass: 353.17731274
• SMILES: S(=O)(=O)(N1CCC(CC1)NCCC(=O)Nc1cc(ccc1)CC)C
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCNC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H27N3O3S/c1-3-14-5-4-6-16(13-14)19-17(21)7-10-18-15-8-11-20(12-9-15)24(2,22)23/h4-6,13,15,18H,3,7-12H2,1-2H3,(H,19,21)
• InChIKey: QVZPQDLSPCHFMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethylphenyl)-3-[(1-methanesulfonylpiperidin-4-yl)amino]propanamide
• IUPAC Traditional name: N-(3-ethylphenyl)-3-[(1-methanesulfonylpiperidin-4-yl)amino]propanamide
• Synonyms: N-(3-ethylphenyl)-3-{[1-(methylsulfonyl)piperidin-4-yl]amino}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.146922
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5387137
• LogD (pH = 7.4): -1.641252
• Log P: 0.6631488
• Molar Refractivity: 96.7202 cm^3
• Polarizability: 37.82347 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: 1.19
• LOG S: -2.79
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6