3-[1-(4-acetamidobenzenesulfonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide

• ChemBase ID: 760424
• Molecular Formular: C23H29N3O4S
• Molecular Mass: 443.55906
• Monoisotopic Mass: 443.18787742
• SMILES: S(=O)(=O)(N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C)c1ccc(NC(=O)C)cc1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)S(=O)(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C23H29N3O4S/c1-17-4-3-5-21(16-17)25-23(28)11-6-19-12-14-26(15-13-19)31(29,30)22-9-7-20(8-10-22)24-18(2)27/h3-5,7-10,16,19H,6,11-15H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: XXGAFIIELAXZKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-acetamidobenzenesulfonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• IUPAC Traditional name: 3-[1-(4-acetamidobenzenesulfonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• Synonyms: 3-(1-{[4-(acetylamino)phenyl]sulfonyl}-4-piperidinyl)-N-(3-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.406128
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.918343
• LogD (pH = 7.4): 2.9183428
• Log P: 2.918343
• Molar Refractivity: 123.7488 cm^3
• Polarizability: 47.051758 Å^3
• Polar Surface Area: 95.58 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: 3.49
• LOG S: -5.93
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 6