2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(2-methylphenyl)methyl]acetamide

• ChemBase编号: 578898
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(C)cccc1)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)NCc1ccccc1C
• InChI: InChI=1S/C24H31N3O3/c1-16-7-5-6-8-19(16)14-26-23(28)13-21-24(29)25-11-12-27(21)15-20-9-10-22(30-4)18(3)17(20)2/h5-10,21H,11-15H2,1-4H3,(H,25,29)(H,26,28)
• InChIKey: PGLTVBGXASLPLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(2-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(2-methylphenyl)methyl]acetamide
• 别名: 2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]-N-(2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.129454
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9830198
• LogD (pH = 7.4): 3.0284507
• Log P: 3.088586
• 摩尔折射率: 118.8828 cm^3
• 极化性: 45.67554 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 4.09
• LOG S: -2.13
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6