1-(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidin-1-yl)propane-1,2-dione

• ChemBase编号: 845787
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)C(=O)C)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)C(=O)C
• InChI: InChI=1S/C20H28N4O3/c1-16(25)20(27)24-10-4-5-17(15-24)7-8-19(26)23-13-11-22(12-14-23)18-6-2-3-9-21-18/h2-3,6,9,17H,4-5,7-8,10-15H2,1H3
• InChIKey: AIAFNIKXEWXYPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidin-1-yl)propane-1,2-dione
• IUPAC传统名: 1-(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidin-1-yl)propane-1,2-dione
• 别名: 1-oxo-1-{3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]piperidin-1-yl}acetone

理论计算性质

JChem

• Acid pKa: 18.747318
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.37891394
• LogD (pH = 7.4): 1.2040162
• Log P: 1.2459524
• 摩尔折射率: 103.4071 cm^3
• 极化性: 39.251198 Å^3
• 极化表面积: 73.82 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: 4
• 质子供体: 0
• Log P: -0.47
• LOG S: -2.82
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5