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

• ChemBase ID: 364614
• Molecular Formular: C26H33N3O3
• Molecular Mass: 435.55852
• Monoisotopic Mass: 435.25219193
• SMILES: C(C1N(Cc2cc(OC)ccc2)CCNC1=O)C(=O)N(Cc1ccccc1)CC1CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)N(Cc1ccccc1)CC1CCC1
• InChI: InChI=1S/C26H33N3O3/c1-32-23-12-6-11-22(15-23)19-28-14-13-27-26(31)24(28)16-25(30)29(18-21-9-5-10-21)17-20-7-3-2-4-8-20/h2-4,6-8,11-12,15,21,24H,5,9-10,13-14,16-19H2,1H3,(H,27,31)
• InChIKey: JRWVYVZGXLCQIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.195217
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2309122
• LogD (pH = 7.4): 2.971428
• Log P: 2.997144
• Molar Refractivity: 125.1989 cm^3
• Polarizability: 48.86187 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.46
• LOG S: -2.04
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8