2-(piperidin-1-yl)-5,6,7,8-tetrahydroquinazolin-5-one

• ChemBase ID: 806261
• Molecular Formular: C13H17N3O
• Molecular Mass: 231.29358
• Monoisotopic Mass: 231.13716218
• SMILES: C1CCc2nc(ncc2C1=O)N1CCCCC1
• Canonical SMILES: O=C1CCCc2c1cnc(n2)N1CCCCC1
• InChI: InChI=1S/C13H17N3O/c17-12-6-4-5-11-10(12)9-14-13(15-11)16-7-2-1-3-8-16/h9H,1-8H2
• InChIKey: VXZJVOALDSSULW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)-5,6,7,8-tetrahydroquinazolin-5-one
• IUPAC Traditional name: 2-(piperidin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
• Synonyms: 2-(PIPERIDIN-1-YL)-5,6,7,8-TETRAHYDROQUINAZOLIN-5-ONE

CALCULATED PROPERTIES

• Acid pKa: 15.960729
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8686705
• LogD (pH = 7.4): 1.8687255
• Log P: 1.8687263
• Molar Refractivity: 67.0838 cm^3
• Polarizability: 24.851967 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%