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

• ChemBase ID: 400503
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1ccncc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C21H25N3O3/c1-27-19-4-2-3-17(13-19)14-24-15-18(5-6-20(24)25)21(26)23-12-9-16-7-10-22-11-8-16/h2-4,7-8,10-11,13,18H,5-6,9,12,14-15H2,1H3,(H,23,26)
• InChIKey: LHEKFYQEIXZSNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.238942
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1299895
• LogD (pH = 7.4): 1.2445484
• Log P: 1.2462846
• Molar Refractivity: 102.8469 cm^3
• Polarizability: 39.800743 Å^3
• Polar Surface Area: 71.53 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: 1.03
• LOG S: -3.07
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6