ethyl 4-[(2-chlorophenyl)methyl]-1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 823106
• 分子式: C23H28ClNO4
• 平均质量: 417.92572
• 单一同位素质量: 417.17068606
• SMILES: C1(C(=O)OCC)(Cc2c(Cl)cccc2)CCN(Cc2c(c(OC)ccc2)O)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccc(c1O)OC)Cc1ccccc1Cl
• InChI: InChI=1S/C23H28ClNO4/c1-3-29-22(27)23(15-17-7-4-5-9-19(17)24)11-13-25(14-12-23)16-18-8-6-10-20(28-2)21(18)26/h4-10,26H,3,11-16H2,1-2H3
• InChIKey: LXXIMMIPBXYSTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-chlorophenyl)methyl]-1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(2-chlorophenyl)methyl]-1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-chlorobenzyl)-1-(2-hydroxy-3-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.37599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8653053
• LogD (pH = 7.4): 3.5956972
• Log P: 4.378512
• 摩尔折射率: 114.9462 cm^3
• 极化性: 44.887966 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: 4.49
• LOG S: -3.66
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5