ethyl 4-[(4-chlorophenyl)methyl]-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 525956
• 分子式: C23H28ClNO4
• 平均质量: 417.92572
• 单一同位素质量: 417.17068606
• SMILES: C1(C(=O)OCC)(Cc2ccc(Cl)cc2)CCN(Cc2c(ccc(c2)OC)O)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cc(OC)ccc1O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H28ClNO4/c1-3-29-22(27)23(15-17-4-6-19(24)7-5-17)10-12-25(13-11-23)16-18-14-20(28-2)8-9-21(18)26/h4-9,14,26H,3,10-13,15-16H2,1-2H3
• InChIKey: JJUDYDBKGWTWKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-(2-hydroxy-5-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.362323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8415573
• LogD (pH = 7.4): 3.563039
• Log P: 4.3363166
• 摩尔折射率: 114.9462 cm^3
• 极化性: 44.882706 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.74
• LOG S: -3.95
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5