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

• ChemBase ID: 770017
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: N1(C(=O)CCC(C(=O)NCCc2nccnc2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCCc1cnccn1
• InChI: InChI=1S/C21H26N4O3/c1-28-19-5-2-16(3-6-19)9-13-25-15-17(4-7-20(25)26)21(27)24-10-8-18-14-22-11-12-23-18/h2-3,5-6,11-12,14,17H,4,7-10,13,15H2,1H3,(H,24,27)
• InChIKey: FBNRDZGLFNDJNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.166302
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3470923
• LogD (pH = 7.4): 0.34709674
• Log P: 0.3470968
• Molar Refractivity: 104.8672 cm^3
• Polarizability: 40.7594 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.7
• LOG S: -2.94
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 7