1-(4-ethylpiperazin-1-yl)-3-[1-(1,3-oxazole-5-carbonyl)piperidin-4-yl]propan-1-one

• ChemBase编号: 412119
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(C(=O)N2CCC(CCC(=O)N3CCN(CC3)CC)CC2)ocnc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)c1ocnc1
• InChI: InChI=1S/C18H28N4O3/c1-2-20-9-11-21(12-10-20)17(23)4-3-15-5-7-22(8-6-15)18(24)16-13-19-14-25-16/h13-15H,2-12H2,1H3
• InChIKey: WBJLEQXUBRARLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-[1-(1,3-oxazole-5-carbonyl)piperidin-4-yl]propan-1-one
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-[1-(1,3-oxazole-5-carbonyl)piperidin-4-yl]propan-1-one
• 别名: 1-ethyl-4-{3-[1-(1,3-oxazol-5-ylcarbonyl)piperidin-4-yl]propanoyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1437488
• LogD (pH = 7.4): -0.5837065
• Log P: -0.3162514
• 摩尔折射率: 95.489 cm^3
• 极化性: 36.251545 Å^3
• 极化表面积: 69.89 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: 0
• Log P: -0.77
• LOG S: -2.39
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 5