3-(piperidin-4-yl)-1,2,3,4-tetrahydroquinazolin-2-one

• ChemBase ID: 51288
• Molecular Formular: C13H17N3O
• Molecular Mass: 231.29358
• Monoisotopic Mass: 231.13716218
• SMILES: C1(=O)N(Cc2c(N1)cccc2)C1CCNCC1
• Canonical SMILES: O=C1Nc2ccccc2CN1C1CCNCC1
• InChI: InChI=1S/C13H17N3O/c17-13-15-12-4-2-1-3-10(12)9-16(13)11-5-7-14-8-6-11/h1-4,11,14H,5-9H2,(H,15,17)
• InChIKey: KSTFHYBYFDYWSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-4-yl)-1,2,3,4-tetrahydroquinazolin-2-one
• IUPAC Traditional name: 3-(piperidin-4-yl)-1,4-dihydroquinazolin-2-one
• Synonyms: 3-(4-Piperidinyl)-3,4-dihydro-2(1H)-quinazolinone

Database IDs

• CAS Number: 79098-75-2
• MDL Number: MFCD11043062
• PubChem SID: 162056051
• PubChem CID: 11042597

CALCULATED PROPERTIES

• Acid pKa: 12.904462
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5004113
• LogD (pH = 7.4): -1.815435
• Log P: 0.71974826
• Molar Refractivity: 68.1021 cm^3
• Polarizability: 25.613577 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%