1-[3-(dimethylsulfamoyl)-5-{[(3-hydroxy-4-methoxyphenyl)methyl]amino}benzoyl]piperidine-3-carboxamide

• ChemBase ID: 530320
• Molecular Formular: C23H30N4O6S
• Molecular Mass: 490.5725
• Monoisotopic Mass: 490.1886057
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(C(=O)N)CCC2)cc(c1)NCc1cc(c(cc1)OC)O)N(C)C
• Canonical SMILES: COc1ccc(cc1O)CNc1cc(cc(c1)S(=O)(=O)N(C)C)C(=O)N1CCCC(C1)C(=O)N
• InChI: InChI=1S/C23H30N4O6S/c1-26(2)34(31,32)19-11-17(23(30)27-8-4-5-16(14-27)22(24)29)10-18(12-19)25-13-15-6-7-21(33-3)20(28)9-15/h6-7,9-12,16,25,28H,4-5,8,13-14H2,1-3H3,(H2,24,29)
• InChIKey: QZKTVJWZYLEFEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(dimethylsulfamoyl)-5-{[(3-hydroxy-4-methoxyphenyl)methyl]amino}benzoyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[3-(dimethylsulfamoyl)-5-{[(3-hydroxy-4-methoxyphenyl)methyl]amino}benzoyl]piperidine-3-carboxamide
• Synonyms: 1-{3-[(dimethylamino)sulfonyl]-5-[(3-hydroxy-4-methoxybenzyl)amino]benzoyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.851376
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.48260447
• LogD (pH = 7.4): 0.48118708
• Log P: 0.4827113
• Molar Refractivity: 130.1817 cm^3
• Polarizability: 49.4266 Å^3
• Polar Surface Area: 142.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.57
• LOG S: -3.35
• Polar Surface Area: 142.27 Å^2
• Rotatable Bonds: 6