2-ethyl-4-[(3-fluoro-2-methylphenyl)methyl]-1-(propan-2-yl)piperazine

• ChemBase ID: 757327
• Molecular Formular: C17H27FN2
• Molecular Mass: 278.4080832
• Monoisotopic Mass: 278.21582709
• SMILES: N1(C(CN(Cc2c(c(F)ccc2)C)CC1)CC)C(C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1cccc(c1C)F
• InChI: InChI=1S/C17H27FN2/c1-5-16-12-19(9-10-20(16)13(2)3)11-15-7-6-8-17(18)14(15)4/h6-8,13,16H,5,9-12H2,1-4H3
• InChIKey: POACFCZITUWCPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-[(3-fluoro-2-methylphenyl)methyl]-1-(propan-2-yl)piperazine
• IUPAC Traditional name: 2-ethyl-4-[(3-fluoro-2-methylphenyl)methyl]-1-isopropylpiperazine
• Synonyms: 2-ethyl-4-(3-fluoro-2-methylbenzyl)-1-isopropylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8191547
• LogD (pH = 7.4): 2.2782502
• Log P: 4.130366
• Molar Refractivity: 84.0186 cm^3
• Polarizability: 32.487816 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.34
• LOG S: -3.08
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4