ethyl 4-(2-phenoxyethyl)-1-[(2-phenylethyl)carbamoyl]piperidine-4-carboxylate

• ChemBase编号: 429165
• 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)NCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C25H32N2O4/c1-2-30-23(28)25(16-20-31-22-11-7-4-8-12-22)14-18-27(19-15-25)24(29)26-17-13-21-9-5-3-6-10-21/h3-12H,2,13-20H2,1H3,(H,26,29)
• InChIKey: IKSWSJYDCJKBKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.167685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.794197
• LogD (pH = 7.4): 3.7941973
• Log P: 3.7941973
• 摩尔折射率: 120.3905 cm^3
• 极化性: 46.919884 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: 4
• 质子供体: 1
• Log P: 4.4
• LOG S: -6.28
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8