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

• ChemBase编号: 738966
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nc(ccc1)C)Cc1c(C)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C)NCCc1cccc(n1)C
• InChI: InChI=1S/C22H28N4O2/c1-16-6-3-4-8-18(16)15-26-13-12-24-22(28)20(26)14-21(27)23-11-10-19-9-5-7-17(2)25-19/h3-9,20H,10-15H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: HBJXHEOAJRTOTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.048619
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.10366518
• LogD (pH = 7.4): 1.340697
• Log P: 1.4515971
• 摩尔折射率: 108.949 cm^3
• 极化性: 42.33819 Å^3
• 极化表面积: 74.33 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: 2.45
• LOG S: -2.36
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7