4-[4-(quinoline-3-carbonyl)piperazin-1-yl]quinazoline

• ChemBase ID: 512035
• Molecular Formular: C22H19N5O
• Molecular Mass: 369.41916
• Monoisotopic Mass: 369.15896025
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(C(=O)c2cc3c(nc2)cccc3)CC1
• Canonical SMILES: O=C(c1cnc2c(c1)cccc2)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C22H19N5O/c28-22(17-13-16-5-1-3-7-19(16)23-14-17)27-11-9-26(10-12-27)21-18-6-2-4-8-20(18)24-15-25-21/h1-8,13-15H,9-12H2
• InChIKey: OKLDRZPWHQWLEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(quinoline-3-carbonyl)piperazin-1-yl]quinazoline
• IUPAC Traditional name: 4-[4-(quinoline-3-carbonyl)piperazin-1-yl]quinazoline
• Synonyms: 4-[4-(3-quinolinylcarbonyl)-1-piperazinyl]quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1455843
• LogD (pH = 7.4): 3.2124844
• Log P: 3.213407
• Molar Refractivity: 108.4557 cm^3
• Polarizability: 42.910095 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.66
• LOG S: -4.42
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2