ethyl 4-[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 860853
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3nocc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1nocc1
• InChI: InChI=1S/C16H26N4O3/c1-2-22-16(21)20-9-7-19(8-10-20)15-4-3-6-18(13-15)12-14-5-11-23-17-14/h5,11,15H,2-4,6-10,12-13H2,1H3
• InChIKey: FOWPFAHMMWCSFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[1-(3-isoxazolylmethyl)-3-piperidinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1994761
• LogD (pH = 7.4): 0.48204455
• Log P: 0.8949819
• 摩尔折射率: 87.4443 cm^3
• 极化性: 33.777348 Å^3
• 极化表面积: 62.05 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: 6
• 质子供体: 0
• Log P: 1.7
• LOG S: -0.92
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 3