3-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide

• ChemBase ID: 687119
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CCc1ccccc1)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C24H28N4O2/c29-23(13-16-28-18-25-22-11-5-4-10-21(22)24(28)30)26-20-9-6-14-27(17-20)15-12-19-7-2-1-3-8-19/h1-5,7-8,10-11,18,20H,6,9,12-17H2,(H,26,29)
• InChIKey: IYOVLFUMEWCTFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: 3-(4-oxoquinazolin-3-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
• Synonyms: 3-(4-oxo-3(4H)-quinazolinyl)-N-[1-(2-phenylethyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.432875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.27626875
• LogD (pH = 7.4): 1.4820288
• Log P: 2.5774908
• Molar Refractivity: 119.8969 cm^3
• Polarizability: 44.919132 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.08
• LOG S: -3.89
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7