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

• ChemBase编号: 547412
• 分子式: C16H28N4O4
• 平均质量: 340.41792
• 单一同位素质量: 340.2110554
• SMILES: C1(CC(=O)N2CCN(C(=O)OCC)CC2)N(C(C)C)CCNC1=O
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CC1C(=O)NCCN1C(C)C
• InChI: InChI=1S/C16H28N4O4/c1-4-24-16(23)19-9-7-18(8-10-19)14(21)11-13-15(22)17-5-6-20(13)12(2)3/h12-13H,4-11H2,1-3H3,(H,17,22)
• InChIKey: WJKPKDLNWDROCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.060833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1776826
• LogD (pH = 7.4): -0.83337176
• Log P: -0.6957809
• 摩尔折射率: 88.8284 cm^3
• 极化性: 34.662712 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -0.87
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2