2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyridin-3-yl)ethyl]acetamide

• ChemBase编号: 420606
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1cnccc1)Cc1oc(cc1)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(o1)C)NCCc1cccnc1
• InChI: InChI=1S/C19H24N4O3/c1-14-4-5-16(26-14)13-23-10-9-22-19(25)17(23)11-18(24)21-8-6-15-3-2-7-20-12-15/h2-5,7,12,17H,6,8-11,13H2,1H3,(H,21,24)(H,22,25)
• InChIKey: DRKIRVGUPYLPBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}-N-[2-(3-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.611149
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7438013
• LogD (pH = 7.4): 0.014661496
• Log P: 0.036790047
• 摩尔折射率: 97.4347 cm^3
• 极化性: 37.458344 Å^3
• 极化表面积: 87.47 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: 2
• Log P: 1.17
• LOG S: -1.6
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7