methyl 6-[(4-methoxyphenyl)methyl]-1,5,5-trimethyl-4-oxopiperidine-3-carboxylate hydrochloride

• ChemBase编号: 796015
• 分子式: C18H26ClNO4
• 平均质量: 355.85634
• 单一同位素质量: 355.155036
• SMILES: Cl.C1(=O)C(CN(C(C1(C)C)Cc1ccc(cc1)OC)C)C(=O)OC
• Canonical SMILES: COC(=O)C1CN(C)C(C(C1=O)(C)C)Cc1ccc(cc1)OC.Cl
• InChI: InChI=1S/C18H25NO4.ClH/c1-18(2)15(10-12-6-8-13(22-4)9-7-12)19(3)11-14(16(18)20)17(21)23-5;/h6-9,14-15H,10-11H2,1-5H3;1H
• InChIKey: YWGLRNMVEVMWMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(4-methoxyphenyl)methyl]-1,5,5-trimethyl-4-oxopiperidine-3-carboxylate hydrochloride
• IUPAC传统名: methyl 6-[(4-methoxyphenyl)methyl]-1,5,5-trimethyl-4-oxopiperidine-3-carboxylate hydrochloride
• 别名: Methyl 2-(p-Methoxybenzyl)-4-oxo-1,3,3-triMethyl-5-piperidinecarboxylate hydrochloride

登记号

• CAS号: 741999-73-5

理论计算性质

• Acid pKa: 10.958034
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6034243
• LogD (pH = 7.4): 2.9129918
• Log P: 3.0679364
• 摩尔折射率: 88.1008 cm^3
• 极化性: 34.740047 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%