N-[(2,3-dimethylphenyl)methyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 564320
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(c(ccc1)C)C)Cc1cnccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccnc1)NCc1cccc(c1C)C
• InChI: InChI=1S/C21H26N4O2/c1-15-5-3-7-18(16(15)2)13-24-20(26)11-19-21(27)23-9-10-25(19)14-17-6-4-8-22-12-17/h3-8,12,19H,9-11,13-14H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: OODNGXWMZZYOJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethylphenyl)methyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[(2,3-dimethylphenyl)methyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-(2,3-dimethylbenzyl)-2-[3-oxo-1-(3-pyridinylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.943015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.90831864
• LogD (pH = 7.4): 1.4988132
• Log P: 1.5151637
• 摩尔折射率: 105.2215 cm^3
• 极化性: 40.49296 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 0.53
• LOG S: -1.02
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6