tert-butyl 4-[2-hydroxy-2-(pyridin-3-yl)ethyl]piperazine-1-carboxylate

• ChemBase编号: 283083
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: C(=O)(N1CCN(CC(c2cnccc2)O)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)CC(c1cccnc1)O)OC(C)(C)C
• InChI: InChI=1S/C16H25N3O3/c1-16(2,3)22-15(21)19-9-7-18(8-10-19)12-14(20)13-5-4-6-17-11-13/h4-6,11,14,20H,7-10,12H2,1-3H3
• InChIKey: BPOIUEVXBMSRFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[2-hydroxy-2-(pyridin-3-yl)ethyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[2-hydroxy-2-(pyridin-3-yl)ethyl]piperazine-1-carboxylate
• 别名: tert-butyl 4-[2-hydroxy-2-(pyridin-3-yl)ethyl]piperazine-1-carboxylate

登记号

• MDL号: MFCD11968491
• PubChem SID: 180668614
• PubChem CID: 54595608

理论计算性质

• Acid pKa: 13.860057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.025058787
• LogD (pH = 7.4): 0.78285563
• Log P: 0.81389993
• 摩尔折射率: 84.1568 cm^3
• 极化性: 33.01008 Å^3
• 极化表面积: 65.9 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

• 疏水性(logP): 1.567

产品相关信息

• 纯度: 95%