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

• ChemBase编号: 516067
• 分子式: C22H26ClN3O2
• 平均质量: 399.91374
• 单一同位素质量: 399.17135477
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1c(Cl)cccc1)Cc1c(C)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C)NCCc1ccccc1Cl
• InChI: InChI=1S/C22H26ClN3O2/c1-16-6-2-3-8-18(16)15-26-13-12-25-22(28)20(26)14-21(27)24-11-10-17-7-4-5-9-19(17)23/h2-9,20H,10-15H2,1H3,(H,24,27)(H,25,28)
• InChIKey: AGZNCNFVLKKAEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.565565
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7457815
• LogD (pH = 7.4): 3.004172
• Log P: 3.1121206
• 摩尔折射率: 111.897 cm^3
• 极化性: 43.336613 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.16
• LOG S: -2.67
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7