1-(4-ethylpiperazin-1-yl)-3-[1-(5-hydroxypyrazine-2-carbonyl)piperidin-4-yl]propan-1-one

• ChemBase编号: 356113
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C(=O)(c1ncc(nc1)O)N1CCC(CCC(=O)N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)c1ncc(nc1)O
• InChI: InChI=1S/C19H29N5O3/c1-2-22-9-11-23(12-10-22)18(26)4-3-15-5-7-24(8-6-15)19(27)16-13-21-17(25)14-20-16/h13-15H,2-12H2,1H3,(H,21,25)
• InChIKey: QOYIIZFYLMYYDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-[1-(5-hydroxypyrazine-2-carbonyl)piperidin-4-yl]propan-1-one
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-[1-(5-hydroxypyrazine-2-carbonyl)piperidin-4-yl]propan-1-one
• 别名: 5-({4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}carbonyl)pyrazin-2-ol

理论计算性质

JChem

• Acid pKa: 9.698049
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7641019
• LogD (pH = 7.4): -0.20618697
• Log P: 0.06325377
• 摩尔折射率: 102.5107 cm^3
• 极化性: 39.088608 Å^3
• 极化表面积: 89.87 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: 6
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.74
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5