3-{3-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-3-oxopropyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 522444
• Molecular Formular: C24H23N3O5
• Molecular Mass: 433.45652
• Monoisotopic Mass: 433.16377085
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)N1CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c(c1)OCO2)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C24H23N3O5/c28-22(9-11-27-14-25-19-6-2-1-5-18(19)24(27)30)26-10-3-4-17(13-26)23(29)16-7-8-20-21(12-16)32-15-31-20/h1-2,5-8,12,14,17H,3-4,9-11,13,15H2
• InChIKey: XIEJJXWYSNNLRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-3-oxopropyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-{3-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-3-oxopropyl}quinazolin-4-one
• Synonyms: 3-{3-[3-(1,3-benzodioxol-5-ylcarbonyl)-1-piperidinyl]-3-oxopropyl}-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.3971
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9079094
• LogD (pH = 7.4): 1.9102837
• Log P: 1.9103141
• Molar Refractivity: 118.0076 cm^3
• Polarizability: 44.189095 Å^3
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.33
• LOG S: -2.43
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 5