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

• ChemBase编号: 847582
• 分子式: C13H22N4O3
• 平均质量: 282.33878
• 单一同位素质量: 282.16919058
• SMILES: c1(oc(nn1)CCC)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Nc1nnc(o1)CCC
• InChI: InChI=1S/C13H22N4O3/c1-3-5-11-15-16-12(20-11)14-10-6-8-17(9-7-10)13(18)19-4-2/h10H,3-9H2,1-2H3,(H,14,16)
• InChIKey: DKZIMHTVPUVCIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.402662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60968107
• LogD (pH = 7.4): 0.60964143
• Log P: 0.6096825
• 摩尔折射率: 76.4138 cm^3
• 极化性: 28.019547 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.36
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6