N-cyclopentyl-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 501921
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCC1)Cc1c(C)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C)NC1CCCC1
• InChI: InChI=1S/C19H27N3O2/c1-14-6-2-3-7-15(14)13-22-11-10-20-19(24)17(22)12-18(23)21-16-8-4-5-9-16/h2-3,6-7,16-17H,4-5,8-13H2,1H3,(H,20,24)(H,21,23)
• InChIKey: WNRDGRHGBXYGDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-cyclopentyl-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-cyclopentyl-2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.409682
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5633005
• LogD (pH = 7.4): 1.7589725
• Log P: 1.8496435
• Molar Refractivity: 94.1378 cm^3
• Polarizability: 36.673847 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.82
• LOG S: -1.54
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5