3-{3-oxo-3-[2-(pyridin-2-yl)piperidin-1-yl]propyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 316904
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)N1C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H22N4O2/c26-20(25-13-6-4-10-19(25)18-9-3-5-12-22-18)11-14-24-15-23-17-8-2-1-7-16(17)21(24)27/h1-3,5,7-9,12,15,19H,4,6,10-11,13-14H2
• InChIKey: JGBXKHCSSWDUDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-oxo-3-[2-(pyridin-2-yl)piperidin-1-yl]propyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-{3-oxo-3-[2-(pyridin-2-yl)piperidin-1-yl]propyl}quinazolin-4-one
• Synonyms: 3-{3-oxo-3-[2-(2-pyridinyl)-1-piperidinyl]propyl}-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9377402
• LogD (pH = 7.4): 1.9542052
• Log P: 1.9544184
• Molar Refractivity: 104.0165 cm^3
• Polarizability: 38.887543 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: 1.59
• LOG S: -1.9
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4