N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-4-(piperidin-3-yl)benzamide

• ChemBase ID: 712938
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C22H24N4O2/c27-21(16-9-7-15(8-10-16)17-4-3-12-23-14-17)24-13-11-20-25-19-6-2-1-5-18(19)22(28)26-20/h1-2,5-10,17,23H,3-4,11-14H2,(H,24,27)(H,25,26,28)
• InChIKey: ACCWJPGDBKPLCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-4-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]-4-(piperidin-3-yl)benzamide
• Synonyms: N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-4-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.641394
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2769837
• LogD (pH = 7.4): -0.5307506
• Log P: 1.3848149
• Molar Refractivity: 110.9073 cm^3
• Polarizability: 41.014565 Å^3
• Polar Surface Area: 82.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.99
• LOG S: -3.64
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5