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

• ChemBase编号: 474231
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.401312
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3345912
• LogD (pH = 7.4): 3.5676858
• Log P: 3.6682367
• 摩尔折射率: 123.7769 cm^3
• 极化性: 48.118484 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.99
• LOG S: -2.11
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8