ethyl 1-{2-[(furan-2-ylmethyl)carbamoyl]ethyl}piperidine-2-carboxylate

• ChemBase ID: 778410
• Molecular Formular: C16H24N2O4
• Molecular Mass: 308.37276
• Monoisotopic Mass: 308.17360726
• SMILES: N1(C(C(=O)OCC)CCCC1)CCC(=O)NCc1occc1
• Canonical SMILES: CCOC(=O)C1CCCCN1CCC(=O)NCc1ccco1
• InChI: InChI=1S/C16H24N2O4/c1-2-21-16(20)14-7-3-4-9-18(14)10-8-15(19)17-12-13-6-5-11-22-13/h5-6,11,14H,2-4,7-10,12H2,1H3,(H,17,19)
• InChIKey: LPEOWIOGNQKRMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{2-[(furan-2-ylmethyl)carbamoyl]ethyl}piperidine-2-carboxylate
• IUPAC Traditional name: ethyl 1-{2-[(furan-2-ylmethyl)carbamoyl]ethyl}piperidine-2-carboxylate
• Synonyms: ethyl 1-{3-[(2-furylmethyl)amino]-3-oxopropyl}piperidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.831116
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4843135
• LogD (pH = 7.4): 0.96313375
• Log P: 1.1496265
• Molar Refractivity: 81.9841 cm^3
• Polarizability: 32.094666 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.32
• LOG S: -3.43
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 8