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

• ChemBase编号: 43341
• 分子式: C18H24ClNO4
• 平均质量: 353.84046
• 单一同位素质量: 353.13938593
• SMILES: C1(C(=O)O)(CN(C(=O)OC(C)(C)C)CCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CC1(CCCN(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C18H24ClNO4/c1-17(2,3)24-16(23)20-10-4-9-18(12-20,15(21)22)11-13-5-7-14(19)8-6-13/h5-8H,4,9-12H2,1-3H3,(H,21,22)
• InChIKey: NFBWLXLJPIEKQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(tert-butoxy)carbonyl]-3-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-(tert-butoxycarbonyl)-3-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
• 别名: 1-(tert-Butoxycarbonyl)-3-(4-chlorobenzyl)-3-piperidinecarboxylic acid; 1-[(tert-Butyl)oxycarbonyl]-3-(4-chlorobenzyl)piperidine-3-carboxylic acid; 3-(4-Chlorobenzyl)piperidine-3-carboxylic acid, N-BOC protected

登记号

• CAS号: 174606-16-7
• MDL号: MFCD03840048
• PubChem SID: 162048104
• PubChem CID: 4464406

理论计算性质

• Acid pKa: 4.3621
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8911073
• LogD (pH = 7.4): 1.1408387
• Log P: 4.0577645
• 摩尔折射率: 91.9182 cm^3
• 极化性: 36.021004 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%