1-(furan-2-ylmethyl)-N-[3-(pyridin-2-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 339961
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: C1(C(=O)NCCCc2ncccc2)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCCc1ccccn1
• InChI: InChI=1S/C19H25N3O2/c23-19(21-11-3-8-17-7-1-2-10-20-17)16-6-4-12-22(14-16)15-18-9-5-13-24-18/h1-2,5,7,9-10,13,16H,3-4,6,8,11-12,14-15H2,(H,21,23)
• InChIKey: MODJTDFIAHMBQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-[3-(pyridin-2-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-[3-(pyridin-2-yl)propyl]piperidine-3-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-[3-(2-pyridinyl)propyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.257959
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.257823
• LogD (pH = 7.4): 0.52277976
• Log P: 1.7345873
• Molar Refractivity: 93.3263 cm^3
• Polarizability: 36.304794 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.37
• LOG S: -1.46
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7