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

• ChemBase ID: 441518
• Molecular Formular: C19H31N3O3
• Molecular Mass: 349.46774
• Monoisotopic Mass: 349.23654187
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2occc2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C19H31N3O3/c1-24-13-8-20-19(23)16-4-2-9-22(14-16)17-6-10-21(11-7-17)15-18-5-3-12-25-18/h3,5,12,16-17H,2,4,6-11,13-15H2,1H3,(H,20,23)
• InChIKey: LORSVVUKJXMEJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.782072
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.001564
• LogD (pH = 7.4): -2.0683916
• Log P: 0.6004714
• Molar Refractivity: 98.433 cm^3
• Polarizability: 38.314266 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