N-(2,5-dimethoxyphenyl)-3-(thiophene-2-sulfonamidomethyl)piperidine-1-carboxamide

• ChemBase ID: 346039
• Molecular Formular: C19H25N3O5S2
• Molecular Mass: 439.5489
• Monoisotopic Mass: 439.12356292
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)Nc2cc(ccc2OC)OC)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCCC(C1)CNS(=O)(=O)c1cccs1)OC
• InChI: InChI=1S/C19H25N3O5S2/c1-26-15-7-8-17(27-2)16(11-15)21-19(23)22-9-3-5-14(13-22)12-20-29(24,25)18-6-4-10-28-18/h4,6-8,10-11,14,20H,3,5,9,12-13H2,1-2H3,(H,21,23)
• InChIKey: HLVSSVRNJUXEJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethoxyphenyl)-3-(thiophene-2-sulfonamidomethyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2,5-dimethoxyphenyl)-3-(thiophene-2-sulfonamidomethyl)piperidine-1-carboxamide
• Synonyms: N-(2,5-dimethoxyphenyl)-3-{[(2-thienylsulfonyl)amino]methyl}-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.7979145
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0974112
• LogD (pH = 7.4): 2.0825448
• Log P: 2.097605
• Molar Refractivity: 111.878 cm^3
• Polarizability: 43.51099 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.12
• LOG S: -4.42
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 4