3-{3-oxo-3-[4-(pyridin-4-yl)piperidin-1-yl]propyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 545700
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H22N4O2/c26-20(24-12-7-17(8-13-24)16-5-10-22-11-6-16)9-14-25-15-23-19-4-2-1-3-18(19)21(25)27/h1-6,10-11,15,17H,7-9,12-14H2
• InChIKey: KIKXUOLRFUYQFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-oxo-3-[4-(pyridin-4-yl)piperidin-1-yl]propyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-{3-oxo-3-[4-(pyridin-4-yl)piperidin-1-yl]propyl}quinazolin-4-one
• Synonyms: 3-{3-oxo-3-[4-(4-pyridinyl)-1-piperidinyl]propyl}-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2397941
• LogD (pH = 7.4): 1.3555939
• Log P: 1.3573402
• Molar Refractivity: 104.8244 cm^3
• Polarizability: 38.888515 Å^3
• Polar Surface Area: 65.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.56
• LOG S: -1.88
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4