methyl 4-propylpiperidine-4-carboxylate

• ChemBase编号: 309652
• 分子式: C10H19NO2
• 平均质量: 185.26336
• 单一同位素质量: 185.14157885
• SMILES: C(=O)(C1(CCC)CCNCC1)OC
• Canonical SMILES: CCCC1(CCNCC1)C(=O)OC
• InChI: InChI=1S/C10H19NO2/c1-3-4-10(9(12)13-2)5-7-11-8-6-10/h11H,3-8H2,1-2H3
• InChIKey: AJUVOUMFRPXUHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-propylpiperidine-4-carboxylate
• IUPAC传统名: methyl 4-propylpiperidine-4-carboxylate
• 别名: methyl 4-propyl-4-piperidinecarboxylate

登记号

• MDL号: MFCD18272131

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.7183355
• LogD (pH = 7.4): -0.72427046
• Log P: 1.4712778
• 摩尔折射率: 51.5474 cm^3
• 极化性: 20.710838 Å^3
• 极化表面积: 38.33 Å^2