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

• ChemBase编号: 829446
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(C1N(Cc2ncccc2)CCNC1=O)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCc1ccccc1)C)Cc1ccccn1
• InChI: InChI=1S/C21H26N4O2/c1-24(13-10-17-7-3-2-4-8-17)20(26)15-19-21(27)23-12-14-25(19)16-18-9-5-6-11-22-18/h2-9,11,19H,10,12-16H2,1H3,(H,23,27)
• InChIKey: GMLMNTIQJBTJKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.990793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.884836
• LogD (pH = 7.4): 1.0789976
• Log P: 1.0821301
• 摩尔折射率: 104.2686 cm^3
• 极化性: 40.650627 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 1.89
• LOG S: -1.67
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7