5-methyl-4-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}-1,3-oxazole

• ChemBase编号: 710558
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: c1(C(=O)N2CC3N(CC2)CCCC3)ncoc1C
• Canonical SMILES: O=C(c1ncoc1C)N1CCN2C(C1)CCCC2
• InChI: InChI=1S/C13H19N3O2/c1-10-12(14-9-18-10)13(17)16-7-6-15-5-3-2-4-11(15)8-16/h9,11H,2-8H2,1H3
• InChIKey: DMVGLVNZRKDGQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}-1,3-oxazole
• IUPAC传统名: 5-methyl-4-{octahydropyrido[1,2-a]piperazine-2-carbonyl}-1,3-oxazole
• 别名: 2-[(5-methyl-1,3-oxazol-4-yl)carbonyl]octahydro-2H-pyrido[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1915284
• LogD (pH = 7.4): 0.32457444
• Log P: 0.55579406
• 摩尔折射率: 68.2792 cm^3
• 极化性: 25.748766 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.1
• LOG S: -2.24
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 1