ethyl 3-{[3-(thiophene-2-sulfonamidomethyl)piperidine-1-carbonyl]amino}propanoate

• ChemBase ID: 520667
• Molecular Formular: C16H25N3O5S2
• Molecular Mass: 403.5168
• Monoisotopic Mass: 403.12356292
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)NCCC(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C16H25N3O5S2/c1-2-24-14(20)7-8-17-16(21)19-9-3-5-13(12-19)11-18-26(22,23)15-6-4-10-25-15/h4,6,10,13,18H,2-3,5,7-9,11-12H2,1H3,(H,17,21)
• InChIKey: NJHCTHFEVYMPGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[3-(thiophene-2-sulfonamidomethyl)piperidine-1-carbonyl]amino}propanoate
• IUPAC Traditional name: ethyl 3-[3-(thiophene-2-sulfonamidomethyl)piperidine-1-carbonylamino]propanoate
• Synonyms: ethyl N-[(3-{[(2-thienylsulfonyl)amino]methyl}-1-piperidinyl)carbonyl]-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.798523
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.61288345
• LogD (pH = 7.4): 0.5980401
• Log P: 0.6130771
• Molar Refractivity: 97.6949 cm^3
• Polarizability: 38.927418 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.87
• LOG S: -4.97
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 6