4-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]piperazin-2-one

• ChemBase ID: 561464
• Molecular Formular: C15H23N5O
• Molecular Mass: 289.37602
• Monoisotopic Mass: 289.19026038
• SMILES: n1c(nc(cc1N1CC(=O)NCC1)CC)N1CCCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCCC1)N1CCNC(=O)C1
• InChI: InChI=1S/C15H23N5O/c1-2-12-10-13(20-9-6-16-14(21)11-20)18-15(17-12)19-7-4-3-5-8-19/h10H,2-9,11H2,1H3,(H,16,21)
• InChIKey: XJVOLNDKDDASRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]piperazin-2-one
• IUPAC Traditional name: 4-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]piperazin-2-one
• Synonyms: 4-[6-ethyl-2-(1-piperidinyl)-4-pyrimidinyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 84.0339 cm^3
• Polarizability: 30.758198 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.894527
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.32631117
• LogD (pH = 7.4): 1.6532172
• Log P: 1.9445307

供应商提供(Chembridge)

• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -3.29