N-[(4-chlorophenyl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-propylacetamide

• ChemBase ID: 538099
• Molecular Formular: C20H30ClN3O2
• Molecular Mass: 379.9241
• Monoisotopic Mass: 379.2026549
• SMILES: C(C1N(CC(C)C)CCNC1=O)C(=O)N(Cc1ccc(Cl)cc1)CCC
• Canonical SMILES: CCCN(C(=O)CC1N(CCNC1=O)CC(C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H30ClN3O2/c1-4-10-24(14-16-5-7-17(21)8-6-16)19(25)12-18-20(26)22-9-11-23(18)13-15(2)3/h5-8,15,18H,4,9-14H2,1-3H3,(H,22,26)
• InChIKey: ZUEZPTHCMIQESS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chlorophenyl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-propylacetamide
• IUPAC Traditional name: N-[(4-chlorophenyl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-propylacetamide
• Synonyms: N-(4-chlorobenzyl)-2-(1-isobutyl-3-oxo-2-piperazinyl)-N-propylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.091128
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0934353
• LogD (pH = 7.4): 2.659647
• Log P: 2.9328744
• Molar Refractivity: 105.4017 cm^3
• Polarizability: 41.18733 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.45
• LOG S: -4.06
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8