ethyl 3-({3-[(furan-2-ylformamido)methyl]piperidine-1-carbonyl}amino)propanoate

• ChemBase ID: 446023
• Molecular Formular: C17H25N3O5
• Molecular Mass: 351.3975
• Monoisotopic Mass: 351.17942092
• SMILES: N1(C(=O)NCCC(=O)OCC)CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C17H25N3O5/c1-2-24-15(21)7-8-18-17(23)20-9-3-5-13(12-20)11-19-16(22)14-6-4-10-25-14/h4,6,10,13H,2-3,5,7-9,11-12H2,1H3,(H,18,23)(H,19,22)
• InChIKey: MCAKQMVWHREAJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.928861
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.028504891
• LogD (pH = 7.4): -0.028504768
• Log P: -0.028504653
• Molar Refractivity: 90.7406 cm^3
• Polarizability: 34.631374 Å^3
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.08
• LOG S: -5.03
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 6