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

• ChemBase编号: 462424
• 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(Cc2cc(c(cc2)OC)O)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(c(c1)O)OC)Cc1ccccc1Cl
• InChI: InChI=1S/C23H28ClNO4/c1-3-29-22(27)23(15-18-6-4-5-7-19(18)24)10-12-25(13-11-23)16-17-8-9-21(28-2)20(26)14-17/h4-9,14,26H,3,10-13,15-16H2,1-2H3
• InChIKey: JEZOYKYAUUTHFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.854432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.800345
• LogD (pH = 7.4): 4.4255624
• Log P: 4.76765
• 摩尔折射率: 114.9462 cm^3
• 极化性: 44.887733 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: 4.54
• LOG S: -3.75
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5