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

• ChemBase编号: 388621
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: C1(C(=O)OCC)(CCN(Cc2ccc(NC(=O)C)cc2)CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C25H32N2O4/c1-3-30-24(29)25(15-18-31-23-7-5-4-6-8-23)13-16-27(17-14-25)19-21-9-11-22(12-10-21)26-20(2)28/h4-12H,3,13-19H2,1-2H3,(H,26,28)
• InChIKey: CGTZNVWMKTXKKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0781412
• LogD (pH = 7.4): 2.8494627
• Log P: 3.6262217
• 摩尔折射率: 122.6539 cm^3
• 极化性: 47.295116 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.87
• LOG S: -4.6
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8