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

• ChemBase编号: 732942
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(C(=O)N2CCC(CCC(=O)N3CCN(CC3)c3ccccc3)CC2)ocnc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)C(=O)c1ocnc1
• InChI: InChI=1S/C22H28N4O3/c27-21(25-14-12-24(13-15-25)19-4-2-1-3-5-19)7-6-18-8-10-26(11-9-18)22(28)20-16-23-17-29-20/h1-5,16-18H,6-15H2
• InChIKey: LFMQVURGEQFKEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2144138
• LogD (pH = 7.4): 1.2180147
• Log P: 1.2180609
• 摩尔折射率: 111.2389 cm^3
• 极化性: 41.756893 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: 4
• 质子供体: 0
• Log P: 0.01
• LOG S: -3.41
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 5