5-methyl-5-phenyl-1-[2-(pyrazin-2-yl)ethyl]piperidin-2-one

• ChemBase ID: 494951
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CCc1nccnc1
• Canonical SMILES: O=C1CCC(CN1CCc1cnccn1)(C)c1ccccc1
• InChI: InChI=1S/C18H21N3O/c1-18(15-5-3-2-4-6-15)9-7-17(22)21(14-18)12-8-16-13-19-10-11-20-16/h2-6,10-11,13H,7-9,12,14H2,1H3
• InChIKey: JPJJQUUGOBHPOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-5-phenyl-1-[2-(pyrazin-2-yl)ethyl]piperidin-2-one
• IUPAC Traditional name: 5-methyl-5-phenyl-1-[2-(pyrazin-2-yl)ethyl]piperidin-2-one
• Synonyms: 5-methyl-5-phenyl-1-(2-pyrazin-2-ylethyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5730215
• LogD (pH = 7.4): 1.573026
• Log P: 1.573026
• Molar Refractivity: 85.1963 cm^3
• Polarizability: 33.340767 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.0
• LOG S: -3.59
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4