tert-butyl 4-(3-fluoro-4-methoxyphenyl)-3-hydroxypiperidine-1-carboxylate

• ChemBase编号: 284472
• 分子式: C17H24FNO4
• 平均质量: 325.3751632
• 单一同位素质量: 325.16893647
• SMILES: C(=O)(N1CC(C(c2cc(c(cc2)OC)F)CC1)O)OC(C)(C)C
• Canonical SMILES: COc1ccc(cc1F)C1CCN(CC1O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H24FNO4/c1-17(2,3)23-16(21)19-8-7-12(14(20)10-19)11-5-6-15(22-4)13(18)9-11/h5-6,9,12,14,20H,7-8,10H2,1-4H3
• InChIKey: XHDMAWWICHKCQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(3-fluoro-4-methoxyphenyl)-3-hydroxypiperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(3-fluoro-4-methoxyphenyl)-3-hydroxypiperidine-1-carboxylate
• 别名: tert-butyl 4-(3-fluoro-4-methoxyphenyl)-3-hydroxypiperidine-1-carboxylate

登记号

• MDL号: MFCD20502156
• PubChem SID: 180670003
• PubChem CID: 54595993

理论计算性质

• Acid pKa: 14.459497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3495846
• LogD (pH = 7.4): 2.3495846
• Log P: 2.3495846
• 摩尔折射率: 84.4382 cm^3
• 极化性: 32.772404 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.167

产品相关信息

• 纯度: 95%