1-methylpiperidin-4-yl 2-hydroxy-3-methyl-2-phenylbutanoate

• ChemBase编号: 127206
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: C1CN(C)CCC1OC(=O)C(O)(C(C)C)c1ccccc1
• Canonical SMILES: CC(C(c1ccccc1)(C(=O)OC1CCN(CC1)C)O)C
• InChI: InChI=1S/C17H25NO3/c1-13(2)17(20,14-7-5-4-6-8-14)16(19)21-15-9-11-18(3)12-10-15/h4-8,13,15,20H,9-12H2,1-3H3
• InChIKey: IFXNWEDGILPSBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methylpiperidin-4-yl 2-hydroxy-3-methyl-2-phenylbutanoate
• IUPAC传统名: 1-methylpiperidin-4-yl 2-hydroxy-3-methyl-2-phenylbutanoate
• 别名: EA-3834

登记号

• PubChem SID: 162221528
• PubChem CID: 21150216
• 维基百科标题: EA-3834

理论计算性质

• Acid pKa: 11.553342
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6467397
• LogD (pH = 7.4): 1.0541835
• Log P: 2.388797
• 摩尔折射率: 82.6329 cm^3
• 极化性: 32.759106 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true