2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(6-methylpyridin-2-yl)ethyl]acetamide

• ChemBase编号: 397937
• 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)NCCc1nc(ccc1)C)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCCc1cccc(n1)C
• InChI: InChI=1S/C22H28N4O3/c1-16-6-5-8-18(25-16)10-11-23-21(27)14-19-22(28)24-12-13-26(19)15-17-7-3-4-9-20(17)29-2/h3-9,19H,10-15H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: NURHWVXPPSXZBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(6-methylpyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(6-methylpyridin-2-yl)ethyl]acetamide
• 别名: 2-[1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.826323
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.06057607
• LogD (pH = 7.4): 0.7588198
• Log P: 0.7805044
• 摩尔折射率: 110.371 cm^3
• 极化性: 43.09379 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: -2.04
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7