N-[2-(5-methylfuran-2-yl)ethyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 477255
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1oc(cc1)C)Cc1ncccc1
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)C1CCC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C19H23N3O3/c1-14-5-7-17(25-14)9-11-21-19(24)15-6-8-18(23)22(12-15)13-16-4-2-3-10-20-16/h2-5,7,10,15H,6,8-9,11-13H2,1H3,(H,21,24)
• InChIKey: ZQFKFPYHEYJWNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methylfuran-2-yl)ethyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(5-methylfuran-2-yl)ethyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-[2-(5-methyl-2-furyl)ethyl]-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112888
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49884793
• LogD (pH = 7.4): 0.5163067
• Log P: 0.51653427
• Molar Refractivity: 93.5125 cm^3
• Polarizability: 35.929657 Å^3
• Polar Surface Area: 75.44 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: 0.79
• LOG S: -3.26
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6