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

• ChemBase ID: 452896
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: C1(C(=O)NCCc2cnccc2)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCc1cccnc1
• InChI: InChI=1S/C18H23N3O2/c22-18(20-9-7-15-4-1-8-19-12-15)16-5-2-10-21(13-16)14-17-6-3-11-23-17/h1,3-4,6,8,11-12,16H,2,5,7,9-10,13-14H2,(H,20,22)
• InChIKey: KHLSADQUPOVURM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.176005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6198204
• LogD (pH = 7.4): 0.20362206
• Log P: 1.4161026
• Molar Refractivity: 89.1491 cm^3
• Polarizability: 34.462933 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.92
• LOG S: -0.97
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6