6-oxo-1-(3-phenylpropyl)-N-[2-(pyridin-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 488003
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1(C(=O)CCC(C(=O)NCCc2ccncc2)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCCc1ccncc1
• InChI: InChI=1S/C22H27N3O2/c26-21-9-8-20(22(27)24-15-12-19-10-13-23-14-11-19)17-25(21)16-4-7-18-5-2-1-3-6-18/h1-3,5-6,10-11,13-14,20H,4,7-9,12,15-17H2,(H,24,27)
• InChIKey: KPMZQZKHZJOELB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-1-(3-phenylpropyl)-N-[2-(pyridin-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 6-oxo-1-(3-phenylpropyl)-N-[2-(pyridin-4-yl)ethyl]piperidine-3-carboxamide
• Synonyms: 6-oxo-1-(3-phenylpropyl)-N-[2-(4-pyridinyl)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.514527
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0208905
• LogD (pH = 7.4): 2.1354496
• Log P: 2.1371858
• Molar Refractivity: 105.7397 cm^3
• Polarizability: 40.96743 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.86
• LOG S: -3.92
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8