tert-butyl 3-[(4-chlorophenyl)methyl]-3-formylpiperidine-1-carboxylate

• ChemBase编号: 43339
• 分子式: C18H24ClNO3
• 平均质量: 337.84106
• 单一同位素质量: 337.14447131
• SMILES: C(=O)(N1CC(C=O)(Cc2ccc(Cl)cc2)CCC1)OC(C)(C)C
• Canonical SMILES: O=CC1(CCCN(C1)C(=O)OC(C)(C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H24ClNO3/c1-17(2,3)23-16(22)20-10-4-9-18(12-20,13-21)11-14-5-7-15(19)8-6-14/h5-8,13H,4,9-12H2,1-3H3
• InChIKey: UONHSCPAZDKZHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-[(4-chlorophenyl)methyl]-3-formylpiperidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-[(4-chlorophenyl)methyl]-3-formylpiperidine-1-carboxylate
• 别名: tert-Butyl 3-(4-chlorobenzyl)-3-formyltetrahydro-1(2H)-pyridinecarboxylate; tert-Butyl 3-(4-chlorobenzyl)-3-formyltetrahydro-1(2H)-pyridinecarboxylate; 3-(4-Chlorobenzyl)-3-formylpiperidine, N-BOC protected

登记号

• MDL号: MFCD09607940
• PubChem SID: 162048102
• PubChem CID: 24213823

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.899148
• LogD (pH = 7.4): 3.899148
• Log P: 3.899148
• 摩尔折射率: 90.9928 cm^3
• 极化性: 35.54833 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%