ethyl 4-{2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetyl}piperazine-1-carboxylate

• ChemBase编号: 550949
• 分子式: C19H27N5O4
• 平均质量: 389.44878
• 单一同位素质量: 389.20630437
• SMILES: C(C1N(Cc2ncccc2)CCNC1=O)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccccn1
• InChI: InChI=1S/C19H27N5O4/c1-2-28-19(27)23-11-9-22(10-12-23)17(25)13-16-18(26)21-7-8-24(16)14-15-5-3-4-6-20-15/h3-6,16H,2,7-14H2,1H3,(H,21,26)
• InChIKey: CJCKLESTRVNJOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[3-oxo-1-(2-pyridinylmethyl)-2-piperazinyl]acetyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.747737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0568303
• LogD (pH = 7.4): -0.88361377
• Log P: -0.88089126
• 摩尔折射率: 101.5945 cm^3
• 极化性: 39.662323 Å^3
• 极化表面积: 95.08 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: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.4
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4