ethyl 1-[(3,4-dimethylphenyl)carbamoyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 784069
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCOc1ccccc1)Nc1cc(c(cc1)C)C
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C25H32N2O4/c1-4-30-23(28)25(14-17-31-22-8-6-5-7-9-22)12-15-27(16-13-25)24(29)26-21-11-10-19(2)20(3)18-21/h5-11,18H,4,12-17H2,1-3H3,(H,26,29)
• InChIKey: POSSBWJKJWFGJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3,4-dimethylphenyl)carbamoyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(3,4-dimethylphenyl)carbamoyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[(3,4-dimethylphenyl)amino]carbonyl}-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.803887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8254743
• LogD (pH = 7.4): 4.825474
• Log P: 4.8254743
• 摩尔折射率: 122.6637 cm^3
• 极化性: 46.753586 Å^3
• 极化表面积: 67.87 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: 4.48
• LOG S: -6.53
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6