8-chloro-3-(2,2,6,6-tetramethylpiperidin-4-yl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 693340
• Molecular Formular: C17H22ClN3O
• Molecular Mass: 319.82908
• Monoisotopic Mass: 319.14514002
• SMILES: n1(c(=O)c2c(nc1)c(Cl)ccc2)C1CC(NC(C1)(C)C)(C)C
• Canonical SMILES: CC1(C)CC(CC(N1)(C)C)n1cnc2c(c1=O)cccc2Cl
• InChI: InChI=1S/C17H22ClN3O/c1-16(2)8-11(9-17(3,4)20-16)21-10-19-14-12(15(21)22)6-5-7-13(14)18/h5-7,10-11,20H,8-9H2,1-4H3
• InChIKey: WGDWFIOYLLGWSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-3-(2,2,6,6-tetramethylpiperidin-4-yl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 8-chloro-3-(2,2,6,6-tetramethylpiperidin-4-yl)quinazolin-4-one
• Synonyms: 8-chloro-3-(2,2,6,6-tetramethylpiperidin-4-yl)quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.641752
• LogD (pH = 7.4): -0.20407115
• Log P: 2.5905242
• Molar Refractivity: 90.8713 cm^3
• Polarizability: 34.241947 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.96
• LOG S: -4.06
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 1