tert-butyl 4-[2-methoxy-2-oxo-1-(pyridin-2-yl)ethyl]piperazine-1-carboxylate

• ChemBase编号: 142580
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: CC(C)(C)OC(=O)N1CCN(CC1)C(c1ccccn1)C(=O)OC
• Canonical SMILES: COC(=O)C(c1ccccn1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H25N3O4/c1-17(2,3)24-16(22)20-11-9-19(10-12-20)14(15(21)23-4)13-7-5-6-8-18-13/h5-8,14H,9-12H2,1-4H3
• InChIKey: KPTMVVXATYPAOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[2-methoxy-2-oxo-1-(pyridin-2-yl)ethyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[2-methoxy-2-oxo-1-(pyridin-2-yl)ethyl]piperazine-1-carboxylate
• 别名: 2-(4-Boc-哌嗪)-2-(2-吡啶基)乙酸甲酯; 2-(4-Boc-哌嗪)-2-(2-吡啶基)醋酸甲酯; 2-(4-Boc-piperazino)-2-(2-pyridyl)acetic acid methyl ester; Methyl 2-(4-Boc-piperazino)-2-(2-pyridyl)acetate

登记号

• MDL号: MFCD08277035
• PubChem SID: 162236807; 24851712
• PubChem CID: 16211439

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6552927
• LogD (pH = 7.4): 1.6657834
• Log P: 1.6659188
• 摩尔折射率: 88.4213 cm^3
• 极化性: 35.019417 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥95.0% (HPLC)
• 级别: purum
• Empirical Formula (Hill Notation): C17H25N3O4