3-{4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 697378
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)N1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1C(=O)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H25N3O3/c23-13-10-15-6-3-4-12-22(15)18(24)9-5-11-21-14-20-17-8-2-1-7-16(17)19(21)25/h1-2,7-8,14-15,23H,3-6,9-13H2
• InChIKey: IMJXNIJZZSITLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-{4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl}quinazolin-4-one
• Synonyms: 3-{4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl}quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.923295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.87041646
• LogD (pH = 7.4): 0.8724496
• Log P: 0.87247556
• Molar Refractivity: 97.9206 cm^3
• Polarizability: 36.353558 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.08
• LOG S: -2.63
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6