2-(2-chloro-4-fluorophenyl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 430071
• Molecular Formular: C20H20ClFN2O3
• Molecular Mass: 390.8358032
• Monoisotopic Mass: 390.11464841
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(C(=O)Cc2c(cc(cc2)F)Cl)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C20H20ClFN2O3/c1-27-18-5-3-2-4-16(18)20(26)24-10-8-23(9-11-24)19(25)12-14-6-7-15(22)13-17(14)21/h2-7,13H,8-12H2,1H3
• InChIKey: XWLSBXSHPPRVGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-fluorophenyl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-chloro-4-fluorophenyl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone
• Synonyms: 1-[(2-chloro-4-fluorophenyl)acetyl]-4-(2-methoxybenzoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7686672
• LogD (pH = 7.4): 2.7686672
• Log P: 2.7686672
• Molar Refractivity: 101.4574 cm^3
• Polarizability: 38.405792 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.92
• LOG S: -3.69
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4