3-{3-oxo-3-[3-(phenylamino)piperidin-1-yl]propyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 507012
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)N1CC(Nc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccccc1)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C22H24N4O2/c27-21(12-14-26-16-23-20-11-5-4-10-19(20)22(26)28)25-13-6-9-18(15-25)24-17-7-2-1-3-8-17/h1-5,7-8,10-11,16,18,24H,6,9,12-15H2
• InChIKey: IYJOWWOUZMKEMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-oxo-3-[3-(phenylamino)piperidin-1-yl]propyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-{3-oxo-3-[3-(phenylamino)piperidin-1-yl]propyl}quinazolin-4-one
• Synonyms: 3-[3-(3-anilino-1-piperidinyl)-3-oxopropyl]-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0096736
• LogD (pH = 7.4): 2.0434413
• Log P: 2.043887
• Molar Refractivity: 111.6897 cm^3
• Polarizability: 40.927956 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.57
• LOG S: -4.32
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5