N-[(6-chloropyridin-3-yl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 715492
• Molecular Formular: C17H20ClN3O2
• Molecular Mass: 333.8126
• Monoisotopic Mass: 333.12440458
• SMILES: C1(C(=O)NCc2cnc(Cl)cc2)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1ccc(nc1)Cl
• InChI: InChI=1S/C17H20ClN3O2/c18-16-6-5-13(9-19-16)10-20-17(22)14-3-1-7-21(11-14)12-15-4-2-8-23-15/h2,4-6,8-9,14H,1,3,7,10-12H2,(H,20,22)
• InChIKey: AZULIQLQMYZCNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-chloropyridin-3-yl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[(6-chloropyridin-3-yl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-[(6-chloropyridin-3-yl)methyl]-1-(2-furylmethyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.203497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9813935
• LogD (pH = 7.4): 0.7558984
• Log P: 1.9516634
• Molar Refractivity: 90.2602 cm^3
• Polarizability: 34.568954 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -3.55
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5