ethyl 4-[(2-chlorophenyl)methyl]-1-[(4-acetamidophenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 438883
• 分子式: C24H29ClN2O3
• 平均质量: 428.95166
• 单一同位素质量: 428.18667048
• SMILES: C1(C(=O)OCC)(Cc2c(Cl)cccc2)CCN(Cc2ccc(NC(=O)C)cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(cc1)NC(=O)C)Cc1ccccc1Cl
• InChI: InChI=1S/C24H29ClN2O3/c1-3-30-23(29)24(16-20-6-4-5-7-22(20)25)12-14-27(15-13-24)17-19-8-10-21(11-9-19)26-18(2)28/h4-11H,3,12-17H2,1-2H3,(H,26,28)
• InChIKey: FZQLEUZGJHKHTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-chlorophenyl)methyl]-1-[(4-acetamidophenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(2-chlorophenyl)methyl]-1-[(4-acetamidophenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-[4-(acetylamino)benzyl]-4-(2-chlorobenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.355078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9023732
• LogD (pH = 7.4): 3.6746078
• Log P: 4.466597
• 摩尔折射率: 121.3651 cm^3
• 极化性: 46.6397 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 4.38
• LOG S: -4.59
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6