N-cyclopentyl-4-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]-4-oxobutanamide

• ChemBase ID: 350656
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: N1(C(=O)CN(C(=O)CCC(=O)NC2CCCC2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C20H27N3O3/c1-15-6-2-5-9-17(15)23-13-12-22(14-20(23)26)19(25)11-10-18(24)21-16-7-3-4-8-16/h2,5-6,9,16H,3-4,7-8,10-14H2,1H3,(H,21,24)
• InChIKey: KXNJGIXKQIJNFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-4-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]-4-oxobutanamide
• IUPAC Traditional name: N-cyclopentyl-4-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]-4-oxobutanamide
• Synonyms: N-cyclopentyl-4-[4-(2-methylphenyl)-3-oxo-1-piperazinyl]-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.045316
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1316096
• LogD (pH = 7.4): 1.1316096
• Log P: 1.1316096
• Molar Refractivity: 98.8347 cm^3
• Polarizability: 38.201958 Å^3
• Polar Surface Area: 69.72 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: 1.45
• LOG S: -3.04
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5