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

• ChemBase编号: 550875
• 分子式: C25H30ClNO4
• 平均质量: 443.963
• 单一同位素质量: 443.18633613
• SMILES: C1(C(=O)OCC)(Cc2c(Cl)cccc2)CCN(C(=O)CCc2c(OC)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCc1ccccc1OC)Cc1ccccc1Cl
• InChI: InChI=1S/C25H30ClNO4/c1-3-31-24(29)25(18-20-9-4-6-10-21(20)26)14-16-27(17-15-25)23(28)13-12-19-8-5-7-11-22(19)30-2/h4-11H,3,12-18H2,1-2H3
• InChIKey: QSQVZGCQOVWQEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8525453
• LogD (pH = 7.4): 4.8525453
• Log P: 4.8525453
• 摩尔折射率: 121.9468 cm^3
• 极化性: 47.65092 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.18
• LOG S: -4.87
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6