1-[2-(2,4-dimethoxyphenyl)ethyl]-2,3-dimethylpiperidin-4-one; oxalic acid

• ChemBase编号: 76763
• 分子式: C19H27NO7
• 平均质量: 381.42018
• 单一同位素质量: 381.17875221
• SMILES: N1(CCc2ccc(cc2OC)OC)C(C)C(C)C(=O)CC1.O=C(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COc1cc(OC)ccc1CCN1CCC(=O)C(C1C)C
• InChI: InChI=1S/C17H25NO3.C2H2O4/c1-12-13(2)18(10-8-16(12)19)9-7-14-5-6-15(20-3)11-17(14)21-4;3-1(4)2(5)6/h5-6,11-13H,7-10H2,1-4H3;(H,3,4)(H,5,6)
• InChIKey: OBSQCSLLFKNMAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,4-dimethoxyphenyl)ethyl]-2,3-dimethylpiperidin-4-one; oxalic acid
• IUPAC传统名: 1-[2-(2,4-dimethoxyphenyl)ethyl]-2,3-dimethylpiperidin-4-one; oxalic acid
• 别名: 1-[2-(2,4-Dimethoxyphenyl)ethyl]-2,3-dimethylpiperidin-4-one oxalate

登记号

• MDL号: MFCD09864823
• PubChem SID: 162041666
• PubChem CID: 44118588

理论计算性质

• Acid pKa: 17.94301
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3869412
• LogD (pH = 7.4): 2.703439
• Log P: 2.8304858
• 摩尔折射率: 83.7508 cm^3
• 极化性: 32.728664 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant