3-[1-(2-methoxyacetyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 837587
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)COC)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C20H30N4O3/c1-27-16-20(26)24-10-4-5-17(15-24)7-8-19(25)23-13-11-22(12-14-23)18-6-2-3-9-21-18/h2-3,6,9,17H,4-5,7-8,10-16H2,1H3
• InChIKey: GXHWSFVEUYSAAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxyacetyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[1-(2-methoxyacetyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[1-(methoxyacetyl)piperidin-3-yl]propanoyl}-4-pyridin-2-ylpiperazine

理论计算性质

JChem

• Acid pKa: 19.834637
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.08442727
• LogD (pH = 7.4): 0.74067503
• Log P: 0.7826112
• 摩尔折射率: 104.5145 cm^3
• 极化性: 39.86551 Å^3
• 极化表面积: 65.98 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: 4
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.35
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6