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

• ChemBase ID: 569029
• Molecular Formular: C16H23N3O5
• Molecular Mass: 337.37092
• Monoisotopic Mass: 337.16377085
• SMILES: C(=O)(N1CC(CNC(=O)c2occc2)CCC1)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C16H23N3O5/c1-2-23-14(20)10-18-16(22)19-7-3-5-12(11-19)9-17-15(21)13-6-4-8-24-13/h4,6,8,12H,2-3,5,7,9-11H2,1H3,(H,17,21)(H,18,22)
• InChIKey: IAJBIRISRGVXLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.802881
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.26551744
• LogD (pH = 7.4): -0.26551753
• Log P: -0.26551738
• Molar Refractivity: 86.0412 cm^3
• Polarizability: 32.806324 Å^3
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.88
• LOG S: -4.45
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 5