2-(4-amino-3,5-dimethylphenyl) 1-tert-butyl piperidine-1,2-dicarboxylate

• ChemBase编号: 162633
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: c1(c(cc(cc1C)OC(=O)C1N(CCCC1)C(=O)OC(C)(C)C)C)N
• Canonical SMILES: O=C(C1CCCCN1C(=O)OC(C)(C)C)Oc1cc(C)c(c(c1)C)N
• InChI: InChI=1S/C19H28N2O4/c1-12-10-14(11-13(2)16(12)20)24-17(22)15-8-6-7-9-21(15)18(23)25-19(3,4)5/h10-11,15H,6-9,20H2,1-5H3
• InChIKey: OVJPPSZSLZBMHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-amino-3,5-dimethylphenyl) 1-tert-butyl piperidine-1,2-dicarboxylate
• IUPAC传统名: 2-(4-amino-3,5-dimethylphenyl) 1-tert-butyl piperidine-1,2-dicarboxylate
• 别名: N-tert-Butyloxycarbonyl-L-pipecolic Acid 2,6-Dimethyl-benzenamine Ester

登记号

• PubChem SID: 162256768
• PubChem CID: 71314168

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6282926
• LogD (pH = 7.4): 3.6323378
• Log P: 3.6323895
• 摩尔折射率: 96.9899 cm^3
• 极化性: 37.186516 Å^3
• 极化表面积: 81.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Oil

详细说明

Toronto Research Chemicals - B661960

L-Pipecolinic Acid (P479750) derivative.