2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 361051
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C(C1N(Cc2cocc2)CCNC1=O)C(=O)N(Cc1ncccc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccccn1)C)Cc1cocc1
• InChI: InChI=1S/C18H22N4O3/c1-21(12-15-4-2-3-6-19-15)17(23)10-16-18(24)20-7-8-22(16)11-14-5-9-25-13-14/h2-6,9,13,16H,7-8,10-12H2,1H3,(H,20,24)
• InChIKey: FYDMMVGUAUSVAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.511488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6506194
• LogD (pH = 7.4): -0.08113721
• Log P: -0.06628565
• 摩尔折射率: 92.027 cm^3
• 极化性: 35.694748 Å^3
• 极化表面积: 78.68 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -0.32
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6