N-(2-phenylethyl)-3-(thiophene-2-sulfonamidomethyl)piperidine-1-carboxamide

• ChemBase ID: 598847
• Molecular Formular: C19H25N3O3S2
• Molecular Mass: 407.5501
• Monoisotopic Mass: 407.13373368
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)NCCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)c1cccs1)NCCc1ccccc1
• InChI: InChI=1S/C19H25N3O3S2/c23-19(20-11-10-16-6-2-1-3-7-16)22-12-4-8-17(15-22)14-21-27(24,25)18-9-5-13-26-18/h1-3,5-7,9,13,17,21H,4,8,10-12,14-15H2,(H,20,23)
• InChIKey: AUIOBZGVQFUTJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.798523
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4083197
• LogD (pH = 7.4): 2.3934762
• Log P: 2.4085133
• Molar Refractivity: 106.7608 cm^3
• Polarizability: 42.099827 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: 2.85
• LOG S: -5.3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6