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

• ChemBase ID: 726832
• Molecular Formular: C19H31N3O3
• Molecular Mass: 349.46774
• Monoisotopic Mass: 349.23654187
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2cocc2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cocc1
• InChI: InChI=1S/C19H31N3O3/c1-24-12-7-20-19(23)17-3-2-8-22(14-17)18-4-9-21(10-5-18)13-16-6-11-25-15-16/h6,11,15,17-18H,2-5,7-10,12-14H2,1H3,(H,20,23)
• InChIKey: OJPRQKGARMIWBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(furan-3-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(furan-3-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• Synonyms: 1'-(3-furylmethyl)-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.826302
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8846946
• LogD (pH = 7.4): -2.0135546
• Log P: 0.6804703
• Molar Refractivity: 98.5555 cm^3
• Polarizability: 38.313507 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.93
• LOG S: -2.54
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 7