2-[(4-aminopiperidin-1-yl)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 124965
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN1CCC(CC1)N
• Canonical SMILES: NC1CCN(CC1)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C14H18N4O/c15-10-5-7-18(8-6-10)9-13-16-12-4-2-1-3-11(12)14(19)17-13/h1-4,10H,5-9,15H2,(H,16,17,19)
• InChIKey: HNFURYCBPMELTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminopiperidin-1-yl)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-[(4-aminopiperidin-1-yl)methyl]-3H-quinazolin-4-one
• Synonyms: 2-((4-aminopiperidin-1-yl)methyl)quinazolin-4(3H)-one

Database IDs

• PubChem SID: 162219318
• PubChem CID: 43327974

CALCULATED PROPERTIES

• Acid pKa: 9.581517
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3134937
• LogD (pH = 7.4): -2.6960282
• Log P: -0.8691742
• Molar Refractivity: 76.2007 cm^3
• Polarizability: 28.351862 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true