ethyl 4-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]piperidine-1-carboxylate

• ChemBase编号: 432525
• 分子式: C11H18N4O3
• 平均质量: 254.28562
• 单一同位素质量: 254.13789046
• SMILES: c1(oc(nn1)C)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Nc1nnc(o1)C
• InChI: InChI=1S/C11H18N4O3/c1-3-17-11(16)15-6-4-9(5-7-15)12-10-14-13-8(2)18-10/h9H,3-7H2,1-2H3,(H,12,14)
• InChIKey: OJDQUYMJWKXRMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]piperidine-1-carboxylate
• 别名: ethyl 4-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 11.48948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.53542316
• LogD (pH = 7.4): -0.53545564
• Log P: -0.535422
• 摩尔折射率: 67.1859 cm^3
• 极化性: 24.372635 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -1.94
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4