1-methylpiperidin-4-yl 2-cyclobutyl-2-hydroxy-2-phenylacetate

• ChemBase编号: 127205
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: c1ccccc1C(O)(C1CCC1)C(=O)OC1CCN(C)CC1
• Canonical SMILES: CN1CCC(CC1)OC(=O)C(c1ccccc1)(C1CCC1)O
• InChI: InChI=1S/C18H25NO3/c1-19-12-10-16(11-13-19)22-17(20)18(21,15-8-5-9-15)14-6-3-2-4-7-14/h2-4,6-7,15-16,21H,5,8-13H2,1H3
• InChIKey: LOBGXFLATZQVKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methylpiperidin-4-yl 2-cyclobutyl-2-hydroxy-2-phenylacetate
• IUPAC传统名: 1-methylpiperidin-4-yl 2-cyclobutyl-2-hydroxy-2-phenylacetate
• 别名: EA-3580

登记号

• CAS号: 54390-94-2
• PubChem SID: 162221527
• PubChem CID: 171342
• 维基百科标题: EA-3580

理论计算性质

• Acid pKa: 11.535914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6658969
• LogD (pH = 7.4): 1.0350252
• Log P: 2.3696396
• 摩尔折射率: 85.4317 cm^3
• 极化性: 33.872063 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