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

• ChemBase编号: 364614
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(cyclobutylmethyl)-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-benzyl-N-(cyclobutylmethyl)-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-benzyl-N-(cyclobutylmethyl)-2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.195217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2309122
• LogD (pH = 7.4): 2.971428
• Log P: 2.997144
• 摩尔折射率: 125.1989 cm^3
• 极化性: 48.86187 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.46
• LOG S: -2.04
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8