N-[3-(furan-2-yl)phenyl]-1-[2-(pyridin-3-yl)acetyl]piperidine-4-carboxamide

• ChemBase ID: 858592
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: N1(C(=O)Cc2cnccc2)CCC(C(=O)Nc2cc(c3occc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)Cc1cccnc1)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C23H23N3O3/c27-22(14-17-4-2-10-24-16-17)26-11-8-18(9-12-26)23(28)25-20-6-1-5-19(15-20)21-7-3-13-29-21/h1-7,10,13,15-16,18H,8-9,11-12,14H2,(H,25,28)
• InChIKey: GNHLYPHVRKARIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)phenyl]-1-[2-(pyridin-3-yl)acetyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[3-(furan-2-yl)phenyl]-1-[2-(pyridin-3-yl)acetyl]piperidine-4-carboxamide
• Synonyms: N-[3-(2-furyl)phenyl]-1-(3-pyridinylacetyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.778108
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1675818
• LogD (pH = 7.4): 2.2474687
• Log P: 2.2486157
• Molar Refractivity: 111.0106 cm^3
• Polarizability: 43.24598 Å^3
• Polar Surface Area: 75.44 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: 3.33
• LOG S: -5.14
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5