benzyl 4-{[(3,4-dimethylphenyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate

• ChemBase编号: 61732
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(N1CCC(CC1)(CNc1cc(c(cc1)C)C)O)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(O)CNc1ccc(c(c1)C)C)OCc1ccccc1
• InChI: InChI=1S/C22H28N2O3/c1-17-8-9-20(14-18(17)2)23-16-22(26)10-12-24(13-11-22)21(25)27-15-19-6-4-3-5-7-19/h3-9,14,23,26H,10-13,15-16H2,1-2H3
• InChIKey: FBMFQMXTZPYLLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-{[(3,4-dimethylphenyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate
• IUPAC传统名: benzyl 4-{[(3,4-dimethylphenyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate
• 别名: Benzyl 4-{[(3,4-dimethylphenyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate

登记号

• MDL号: MFCD20444428
• PubChem SID: 162027473
• PubChem CID: 56773883

理论计算性质

• Acid pKa: 14.323296
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2406778
• LogD (pH = 7.4): 3.3031404
• Log P: 3.3039982
• 摩尔折射率: 108.4746 cm^3
• 极化性: 41.11028 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 91 - 92 °C; 91-92°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%