4-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-1,3-dimethylpiperazin-2-one

• ChemBase ID: 349470
• Molecular Formular: C14H18ClFN2O2
• Molecular Mass: 300.7563232
• Monoisotopic Mass: 300.10408373
• SMILES: c1(CN2C(C(=O)N(CC2)C)C)c(c(ccc1F)OC)Cl
• Canonical SMILES: COc1ccc(c(c1Cl)CN1CCN(C(=O)C1C)C)F
• InChI: InChI=1S/C14H18ClFN2O2/c1-9-14(19)17(2)6-7-18(9)8-10-11(16)4-5-12(20-3)13(10)15/h4-5,9H,6-8H2,1-3H3
• InChIKey: WVZYVACGYBXQTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-1,3-dimethylpiperazin-2-one
• IUPAC Traditional name: 4-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-1,3-dimethylpiperazin-2-one
• Synonyms: 4-(2-chloro-6-fluoro-3-methoxybenzyl)-1,3-dimethylpiperazin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9688548
• LogD (pH = 7.4): 2.0186765
• Log P: 2.01935
• Molar Refractivity: 76.3102 cm^3
• Polarizability: 29.365534 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.33
• LOG S: -4.24
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3