8-chloro-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2-methylquinoline

• ChemBase ID: 691346
• Molecular Formular: C18H22ClN3O2
• Molecular Mass: 347.83918
• Monoisotopic Mass: 347.14005464
• SMILES: c1(C(=O)N2CCN(CC2)CCOC)c2c(nc(c1)C)c(Cl)ccc2
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1cc(C)nc2c1cccc2Cl
• InChI: InChI=1S/C18H22ClN3O2/c1-13-12-15(14-4-3-5-16(19)17(14)20-13)18(23)22-8-6-21(7-9-22)10-11-24-2/h3-5,12H,6-11H2,1-2H3
• InChIKey: PKMMKJTVEGRCRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2-methylquinoline
• IUPAC Traditional name: 8-chloro-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2-methylquinoline
• Synonyms: 8-chloro-4-{[4-(2-methoxyethyl)piperazin-1-yl]carbonyl}-2-methylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5907024
• LogD (pH = 7.4): 1.8548541
• Log P: 1.9644518
• Molar Refractivity: 95.341 cm^3
• Polarizability: 37.80915 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.9
• LOG S: -2.5
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4