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

• ChemBase编号: 621322
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(C1N(Cc2c(C)cccc2)CCNC1=O)C(=O)N(Cc1c(cncc1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccncc1C)C)Cc1ccccc1C
• InChI: InChI=1S/C22H28N4O2/c1-16-6-4-5-7-18(16)15-26-11-10-24-22(28)20(26)12-21(27)25(3)14-19-8-9-23-13-17(19)2/h4-9,13,20H,10-12,14-15H2,1-3H3,(H,24,28)
• InChIKey: VHMFSUBQEQTOIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.171623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.082700856
• LogD (pH = 7.4): 1.6193813
• Log P: 1.7388397
• 摩尔折射率: 110.1182 cm^3
• 极化性: 42.335472 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -0.68
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6