1-[(tert-butoxy)carbonyl]-3-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 43342
• 分子式: C18H23Cl2NO4
• 平均质量: 388.28552
• 单一同位素质量: 387.10041358
• SMILES: C1(C(=O)O)(CN(C(=O)OC(C)(C)C)CCC1)Cc1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=C(N1CCCC(C1)(Cc1ccc(c(c1)Cl)Cl)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C18H23Cl2NO4/c1-17(2,3)25-16(24)21-8-4-7-18(11-21,15(22)23)10-12-5-6-13(19)14(20)9-12/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,22,23)
• InChIKey: KKYVRPWWYUVUPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(tert-butoxy)carbonyl]-3-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-(tert-butoxycarbonyl)-3-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid
• 别名: 1-(tert-Butyloxycarbonyl)-3-(3,4-dichlorobenzyl)piperidine-3-carboxylic acid; 3-(3,4-Dichlorobenzyl)piperidine-3-carboxylic acid, N-BOC protected; 1-(tert-Butoxycarbonyl)-3-(3,4-dichlorobenzyl)-3-piperidinecarboxylic acid

登记号

• CAS号: 887344-21-0
• MDL号: MFCD03840046
• PubChem SID: 162048105
• PubChem CID: 3821874

理论计算性质

• Acid pKa: 4.2173305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3595114
• LogD (pH = 7.4): 1.6402191
• Log P: 4.661809
• 摩尔折射率: 96.723 cm^3
• 极化性: 37.972614 Å^3
• 极化表面积: 66.84 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%