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

• ChemBase ID: 719750
• Molecular Formular: C22H28N2O4S
• Molecular Mass: 416.53372
• Monoisotopic Mass: 416.17697839
• SMILES: S(=O)(=O)(N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCC(CC1)CCC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C22H28N2O4S/c1-17-4-3-5-19(16-17)23-22(25)11-6-18-12-14-24(15-13-18)29(26,27)21-9-7-20(28-2)8-10-21/h3-5,7-10,16,18H,6,11-15H2,1-2H3,(H,23,25)
• InChIKey: JEAPXPNYNXKIHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5229616
• LogD (pH = 7.4): 3.5229614
• Log P: 3.5229616
• Molar Refractivity: 115.349 cm^3
• Polarizability: 44.682205 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.18
• LOG S: -5.51
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5