2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-cyclohexyl-N-methylacetamide

• ChemBase ID: 349686
• Molecular Formular: C20H27ClFN3O2
• Molecular Mass: 395.8986832
• Monoisotopic Mass: 395.17758302
• SMILES: C(C(=O)N(C1CCCCC1)C)C1N(Cc2cc(c(cc2)Cl)F)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C1CCCCC1)C)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C20H27ClFN3O2/c1-24(15-5-3-2-4-6-15)19(26)12-18-20(27)23-9-10-25(18)13-14-7-8-16(21)17(22)11-14/h7-8,11,15,18H,2-6,9-10,12-13H2,1H3,(H,23,27)
• InChIKey: ZCBVTMKIQDBSMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-cyclohexyl-N-methylacetamide
• IUPAC Traditional name: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-cyclohexyl-N-methylacetamide
• Synonyms: 2-[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-cyclohexyl-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.998608
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6144576
• LogD (pH = 7.4): 2.749189
• Log P: 2.7512133
• Molar Refractivity: 103.6155 cm^3
• Polarizability: 40.192707 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.17
• LOG S: -2.5
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5