tert-butyl 3-hydroxy-4-(4-methoxy-2-methylphenyl)piperidine-1-carboxylate

• ChemBase编号: 284565
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: C(=O)(N1CC(C(c2c(cc(cc2)OC)C)CC1)O)OC(C)(C)C
• Canonical SMILES: COc1ccc(c(c1)C)C1CCN(CC1O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H27NO4/c1-12-10-13(22-5)6-7-14(12)15-8-9-19(11-16(15)20)17(21)23-18(2,3)4/h6-7,10,15-16,20H,8-9,11H2,1-5H3
• InChIKey: LEHBGYFIVGFOJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-hydroxy-4-(4-methoxy-2-methylphenyl)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-hydroxy-4-(4-methoxy-2-methylphenyl)piperidine-1-carboxylate
• 别名: tert-butyl 3-hydroxy-4-(4-methoxy-2-methylphenyl)piperidine-1-carboxylate

登记号

• MDL号: MFCD20502218
• PubChem SID: 180670096
• PubChem CID: 54596058

理论计算性质

• Acid pKa: 14.488347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.720304
• LogD (pH = 7.4): 2.720304
• Log P: 2.720304
• 摩尔折射率: 89.263 cm^3
• 极化性: 34.82276 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): 3.533

产品相关信息

• 纯度: 95%