N-{[2-(4-acetylpiperazin-1-yl)-7-methylquinolin-3-yl]methyl}-N-cyclopropyl-4-fluorobenzamide

• ChemBase ID: 470712
• Molecular Formular: C27H29FN4O2
• Molecular Mass: 460.5431632
• Monoisotopic Mass: 460.22745441
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N1CCN(C(=O)C)CC1)CN(C(=O)c1ccc(cc1)F)C1CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(cc1)F)C1CC1)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C27H29FN4O2/c1-18-3-4-21-16-22(17-32(24-9-10-24)27(34)20-5-7-23(28)8-6-20)26(29-25(21)15-18)31-13-11-30(12-14-31)19(2)33/h3-8,15-16,24H,9-14,17H2,1-2H3
• InChIKey: JLNFKDCFQDZYMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-acetylpiperazin-1-yl)-7-methylquinolin-3-yl]methyl}-N-cyclopropyl-4-fluorobenzamide
• IUPAC Traditional name: N-{[2-(4-acetylpiperazin-1-yl)-7-methylquinolin-3-yl]methyl}-N-cyclopropyl-4-fluorobenzamide
• Synonyms: N-{[2-(4-acetyl-1-piperazinyl)-7-methyl-3-quinolinyl]methyl}-N-cyclopropyl-4-fluorobenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.54697
• LogD (pH = 7.4): 4.0393486
• Log P: 4.051569
• Molar Refractivity: 130.9959 cm^3
• Polarizability: 50.07438 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.68
• LOG S: -4.81
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5