1-{1-[2-(furan-2-yl)-2-oxoacetyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase ID: 784384
• Molecular Formular: C20H29N3O5
• Molecular Mass: 391.46136
• Monoisotopic Mass: 391.21072104
• SMILES: C(=O)(C(=O)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1)c1occc1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C(=O)c1ccco1
• InChI: InChI=1S/C20H29N3O5/c1-27-13-8-21-19(25)15-4-2-9-23(14-15)16-6-10-22(11-7-16)20(26)18(24)17-5-3-12-28-17/h3,5,12,15-16H,2,4,6-11,13-14H2,1H3,(H,21,25)
• InChIKey: OBKLWVVSKWYVRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[2-(furan-2-yl)-2-oxoacetyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-{1-[2-(furan-2-yl)-2-oxoacetyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• Synonyms: 1'-[2-furyl(oxo)acetyl]-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.690555
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3082418
• LogD (pH = 7.4): -1.6555349
• Log P: -0.18327418
• Molar Refractivity: 103.7036 cm^3
• Polarizability: 39.96176 Å^3
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.82
• LOG S: -2.66
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 7