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

• ChemBase ID: 474231
• Molecular Formular: C26H33N3O2
• Molecular Mass: 419.55912
• Monoisotopic Mass: 419.25727731
• SMILES: C(C1N(Cc2c(C)cccc2)CCNC1=O)C(=O)N(Cc1ccccc1)CC1CCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccccc1)CC1CCC1)Cc1ccccc1C
• InChI: InChI=1S/C26H33N3O2/c1-20-8-5-6-13-23(20)19-28-15-14-27-26(31)24(28)16-25(30)29(18-22-11-7-12-22)17-21-9-3-2-4-10-21/h2-6,8-10,13,22,24H,7,11-12,14-19H2,1H3,(H,27,31)
• InChIKey: GJGKDBRCYZOUFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.401312
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3345912
• LogD (pH = 7.4): 3.5676858
• Log P: 3.6682367
• Molar Refractivity: 123.7769 cm^3
• Polarizability: 48.118484 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: 4.99
• LOG S: -2.11
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8