3-[1-(1,3-oxazole-5-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 448893
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: C(=O)(N1CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1)c1ocnc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)c1cnco1
• InChI: InChI=1S/C21H27N5O3/c27-20(25-12-10-24(11-13-25)19-5-1-2-8-23-19)7-6-17-4-3-9-26(15-17)21(28)18-14-22-16-29-18/h1-2,5,8,14,16-17H,3-4,6-7,9-13,15H2
• InChIKey: WDCOAURZPNUJQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1,3-oxazole-5-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[1-(1,3-oxazole-5-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[1-(1,3-oxazol-5-ylcarbonyl)piperidin-3-yl]propanoyl}-4-pyridin-2-ylpiperazine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.19423893
• LogD (pH = 7.4): 0.6308635
• Log P: 0.6727997
• 摩尔折射率: 109.3185 cm^3
• 极化性: 40.8835 Å^3
• 极化表面积: 82.78 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: -0.74
• LOG S: -2.78
• 极化表面积: 82.78 Å^2