1-cycloheptyl-6-oxo-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 343414
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: N1(CC(C(=O)NCc2[nH]c(=O)c3c(n2)cccc3)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C22H28N4O3/c27-20-12-11-15(14-26(20)16-7-3-1-2-4-8-16)21(28)23-13-19-24-18-10-6-5-9-17(18)22(29)25-19/h5-6,9-10,15-16H,1-4,7-8,11-14H2,(H,23,28)(H,24,25,29)
• InChIKey: FRMKHJSTQAXLNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cycloheptyl-6-oxo-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-cycloheptyl-6-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-3-carboxamide
• Synonyms: 1-cycloheptyl-6-oxo-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.653239
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.602163
• LogD (pH = 7.4): 1.6005388
• Log P: 1.6026295
• Molar Refractivity: 111.0064 cm^3
• Polarizability: 41.745277 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.82
• LOG S: -3.65
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4