ethyl 1-[(4-acetamidophenyl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 446499
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: C1(C(=O)OCC)(CN(Cc2ccc(NC(=O)C)cc2)CCC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccc(cc1)NC(=O)C)CCOc1ccccc1
• InChI: InChI=1S/C25H32N2O4/c1-3-30-24(29)25(15-17-31-23-8-5-4-6-9-23)14-7-16-27(19-25)18-21-10-12-22(13-11-21)26-20(2)28/h4-6,8-13H,3,7,14-19H2,1-2H3,(H,26,28)
• InChIKey: UZDDLQFOEXOJAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(4-acetamidophenyl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(4-acetamidophenyl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[4-(acetylamino)benzyl]-3-(2-phenoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72122943
• LogD (pH = 7.4): 2.4103549
• Log P: 3.782129
• 摩尔折射率: 122.4999 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: 4.66
• LOG S: -4.57
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8