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

• ChemBase ID: 470095
• Molecular Formular: C22H25ClFN3O2
• Molecular Mass: 417.9042032
• Monoisotopic Mass: 417.16193296
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCc1ccccc1)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1Cl)F)NCCCc1ccccc1
• InChI: InChI=1S/C22H25ClFN3O2/c23-19-13-18(24)9-8-17(19)15-27-12-11-26-22(29)20(27)14-21(28)25-10-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-9,13,20H,4,7,10-12,14-15H2,(H,25,28)(H,26,29)
• InChIKey: RTBFURYMEJAEAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7835245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0598457
• LogD (pH = 7.4): 3.1841228
• Log P: 3.1859698
• Molar Refractivity: 111.6732 cm^3
• Polarizability: 43.10035 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.23
• LOG S: -3.05
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8