methyl 4-{2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamido}butanoate

• ChemBase编号: 439962
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCC(=O)OC)Cc1ncccc1
• Canonical SMILES: COC(=O)CCCNC(=O)CC1C(=O)NCCN1Cc1ccccn1
• InChI: InChI=1S/C17H24N4O4/c1-25-16(23)6-4-8-19-15(22)11-14-17(24)20-9-10-21(14)12-13-5-2-3-7-18-13/h2-3,5,7,14H,4,6,8-12H2,1H3,(H,19,22)(H,20,24)
• InChIKey: ADAUIGNVLCHFEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamido}butanoate
• IUPAC传统名: methyl 4-{2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamido}butanoate
• 别名: methyl 4-({[3-oxo-1-(2-pyridinylmethyl)-2-piperazinyl]acetyl}amino)butanoate

理论计算性质

JChem

• Acid pKa: 13.746403
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1912131
• LogD (pH = 7.4): -1.0080441
• Log P: -1.0051291
• 摩尔折射率: 90.3124 cm^3
• 极化性: 35.560627 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.25
• LOG S: -1.03
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 8