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

• ChemBase编号: 43340
• 分子式: C18H23Cl2NO3
• 平均质量: 372.28612
• 单一同位素质量: 371.10549896
• SMILES: C(=O)(N1CC(Cc2cc(c(cc2)Cl)Cl)(C=O)CCC1)OC(C)(C)C
• Canonical SMILES: O=CC1(CCCN(C1)C(=O)OC(C)(C)C)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C18H23Cl2NO3/c1-17(2,3)24-16(23)21-8-4-7-18(11-21,12-22)10-13-5-6-14(19)15(20)9-13/h5-6,9,12H,4,7-8,10-11H2,1-3H3
• InChIKey: OJHGWKQVXMNSCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-[(3,4-dichlorophenyl)methyl]-3-formylpiperidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-[(3,4-dichlorophenyl)methyl]-3-formylpiperidine-1-carboxylate
• 别名: tert-butyl 3-(3,4-dichlorobenzyl)-3-formyltetrahydro-1(2H)-pyridinecarboxylate; tert-Butyl 3-(3,4-dichlorobenzyl)-3-formyltetrahydro-1(2H)-pyridinecarboxylate; 3-(3,4-Dichlorobenzyl)-3-formylpiperidine, N-BOC protected; tert-Butyl 3-(3,4-dichlorobenzyl)-3-formyl-tetrahydro-1(2H)-pyridinecarboxylate

登记号

• MDL号: MFCD09607941
• PubChem SID: 162048103
• PubChem CID: 24213824

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.503193
• LogD (pH = 7.4): 4.503193
• Log P: 4.503193
• 摩尔折射率: 95.7976 cm^3
• 极化性: 37.48389 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%