1-(oxan-4-yl)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 638254
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNC(=O)C1CN(C2CCOCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H26N4O3/c25-19(14-4-3-9-24(13-14)15-7-10-27-11-8-15)21-12-18-22-17-6-2-1-5-16(17)20(26)23-18/h1-2,5-6,14-15H,3-4,7-13H2,(H,21,25)(H,22,23,26)
• InChIKey: XIYOWSFCKQROCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-yl)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(oxan-4-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-3-carboxamide
• Synonyms: N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.496455
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1858706
• LogD (pH = 7.4): -2.2551925
• Log P: -0.41216055
• Molar Refractivity: 104.2412 cm^3
• Polarizability: 39.06884 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.07
• LOG S: -3.67
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4