1-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 611008
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(noc(c1)C)C1N(C(=O)CN2CCN(c3ncccn3)CC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H26N6O2/c1-15-13-16(22-27-15)17-5-2-3-8-25(17)18(26)14-23-9-11-24(12-10-23)19-20-6-4-7-21-19/h4,6-7,13,17H,2-3,5,8-12,14H2,1H3
• InChIKey: CSXHCCYKJXAKLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: 2-(4-{2-[2-(5-methyl-3-isoxazolyl)-1-piperidinyl]-2-oxoethyl}-1-piperazinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.71193135
• LogD (pH = 7.4): 1.2218885
• Log P: 1.2344519
• 摩尔折射率: 103.4166 cm^3
• 极化性: 38.584194 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.52
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 4