ethyl 4-[(2-chlorophenyl)methyl]-1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidine-4-carboxylate

• ChemBase编号: 465350
• 分子式: C23H34ClN3O3
• 平均质量: 435.98736
• 单一同位素质量: 435.22886964
• SMILES: N1(C(=O)CN2CCN(CC2)CC)CCC(C(=O)OCC)(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CN1CCN(CC1)CC)Cc1ccccc1Cl
• InChI: InChI=1S/C23H34ClN3O3/c1-3-25-13-15-26(16-14-25)18-21(28)27-11-9-23(10-12-27,22(29)30-4-2)17-19-7-5-6-8-20(19)24/h5-8H,3-4,9-18H2,1-2H3
• InChIKey: OPQXNGMWWFPRII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-chlorophenyl)methyl]-1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(2-chlorophenyl)methyl]-1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-chlorobenzyl)-1-[(4-ethyl-1-piperazinyl)acetyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44850194
• LogD (pH = 7.4): 2.199997
• Log P: 2.826734
• 摩尔折射率: 120.3884 cm^3
• 极化性: 47.07504 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 2.57
• LOG S: -0.79
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5