ethyl 3-{[3-(phenylmethanesulfonamidomethyl)piperidine-1-carbonyl]amino}propanoate

• ChemBase ID: 520091
• Molecular Formular: C19H29N3O5S
• Molecular Mass: 411.51566
• Monoisotopic Mass: 411.18279204
• SMILES: S(=O)(=O)(NCC1CN(C(=O)NCCC(=O)OCC)CCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C19H29N3O5S/c1-2-27-18(23)10-11-20-19(24)22-12-6-9-17(14-22)13-21-28(25,26)15-16-7-4-3-5-8-16/h3-5,7-8,17,21H,2,6,9-15H2,1H3,(H,20,24)
• InChIKey: LUDRVQYVYLUTJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.609478
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.42877218
• LogD (pH = 7.4): 0.42853796
• Log P: 0.4287754
• Molar Refractivity: 106.0166 cm^3
• Polarizability: 42.02182 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.82
• LOG S: -5.42
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 7