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

• ChemBase ID: 634140
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C20H23N5O2/c26-18(24-11-3-5-15(13-24)19-21-9-10-22-19)8-4-12-25-14-23-17-7-2-1-6-16(17)20(25)27/h1-2,6-7,9-10,14-15H,3-5,8,11-13H2,(H,21,22)
• InChIKey: GKKAMFWXPCOSAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868152
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26460898
• LogD (pH = 7.4): 0.97993636
• Log P: 1.022689
• Molar Refractivity: 103.9884 cm^3
• Polarizability: 38.457485 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.68
• LOG S: -2.44
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 5