1-[2-(2-methoxyethoxy)acetyl]-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 522206
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: N1(C(C(=O)NCc2ccncc2)CNCC1)C(=O)COCCOC
• Canonical SMILES: COCCOCC(=O)N1CCNCC1C(=O)NCc1ccncc1
• InChI: InChI=1S/C16H24N4O4/c1-23-8-9-24-12-15(21)20-7-6-18-11-14(20)16(22)19-10-13-2-4-17-5-3-13/h2-5,14,18H,6-12H2,1H3,(H,19,22)
• InChIKey: JLQNWIFXSYDONK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methoxyethoxy)acetyl]-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 1-[2-(2-methoxyethoxy)acetyl]-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• 别名: 1-[(2-methoxyethoxy)acetyl]-N-(4-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.791252
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4088778
• LogD (pH = 7.4): -1.8947451
• Log P: -1.7264879
• 摩尔折射率: 87.5161 cm^3
• 极化性: 34.33857 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.16
• LOG S: -0.67
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 8