1-tert-butyl 3-ethyl 3-cyclopropylpiperidine-1,3-dicarboxylate

• ChemBase编号: 162559
• 分子式: C16H27NO4
• 平均质量: 297.38988
• 单一同位素质量: 297.19400835
• SMILES: C1CN(CC(C1)(C(=O)OCC)C1CC1)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)OC(C)(C)C)C1CC1
• InChI: InChI=1S/C16H27NO4/c1-5-20-13(18)16(12-7-8-12)9-6-10-17(11-16)14(19)21-15(2,3)4/h12H,5-11H2,1-4H3
• InChIKey: XYHJMQCWFBBFML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl 3-ethyl 3-cyclopropylpiperidine-1,3-dicarboxylate
• IUPAC传统名: 1-tert-butyl 3-ethyl 3-cyclopropylpiperidine-1,3-dicarboxylate
• 别名: Ethyl N-Boc-3-cyclopropylpiperidine-4-carboxylate; N-Boc-3-cyclopropylpiperidine-4-carboxylic Acid Ethyl Ester

登记号

• PubChem SID: 162256694
• PubChem CID: 71314158

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.645911
• LogD (pH = 7.4): 2.645911
• Log P: 2.645911
• 摩尔折射率: 79.2825 cm^3
• 极化性: 31.437164 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B646225

A 1,4-substituted piperidine derivative.