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

• ChemBase编号: 523918
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: C(C1N(Cc2ncccc2)CCNC1=O)C(=O)N(CCN1CCCCCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCN1CCCCCC1)C)Cc1ccccn1
• InChI: InChI=1S/C21H33N5O2/c1-24(14-15-25-11-6-2-3-7-12-25)20(27)16-19-21(28)23-10-13-26(19)17-18-8-4-5-9-22-18/h4-5,8-9,19H,2-3,6-7,10-17H2,1H3,(H,23,28)
• InChIKey: DOJXASCJVDZGMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.960476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.036752
• LogD (pH = 7.4): -1.2698692
• Log P: 0.38257504
• 摩尔折射率: 109.6631 cm^3
• 极化性: 42.905834 Å^3
• 极化表面积: 68.78 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: 5
• 质子供体: 1
• Log P: -0.27
• LOG S: -1.8
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 7