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

• ChemBase编号: 359538
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ncccc1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCCc1ccccn1
• InChI: InChI=1S/C22H28N4O3/c1-16-13-17(6-7-20(16)29-2)15-26-12-11-25-22(28)19(26)14-21(27)24-10-8-18-5-3-4-9-23-18/h3-7,9,13,19H,8,10-12,14-15H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: ZVJBVYVORMVFTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.761895
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.25062865
• LogD (pH = 7.4): 1.1283528
• Log P: 1.1625556
• 摩尔折射率: 110.8207 cm^3
• 极化性: 43.09376 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: 1.92
• LOG S: -2.27
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7