N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide

• ChemBase ID: 595839
• Molecular Formular: C23H25ClN4O2
• Molecular Mass: 424.9232
• Monoisotopic Mass: 424.16660374
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccc(cc1)Cl)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C23H25ClN4O2/c24-18-9-7-17(8-10-18)14-27-12-3-4-19(15-27)26-22(29)11-13-28-16-25-21-6-2-1-5-20(21)23(28)30/h1-2,5-10,16,19H,3-4,11-15H2,(H,26,29)
• InChIKey: KLYMOFUIWBFUPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide
• IUPAC Traditional name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-(4-oxoquinazolin-3-yl)propanamide
• Synonyms: N-[1-(4-chlorobenzyl)-3-piperidinyl]-3-(4-oxo-3(4H)-quinazolinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.693927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1568912
• LogD (pH = 7.4): 2.6674438
• Log P: 2.8928742
• Molar Refractivity: 119.9467 cm^3
• Polarizability: 45.020714 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.56
• LOG S: -4.08
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6