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

• ChemBase编号: 632453
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCc1ccccc1)Nc1c(CC)cccc1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)Nc1ccccc1CC
• InChI: InChI=1S/C25H32N2O3/c1-3-21-12-8-9-13-22(21)26-24(29)27-18-16-25(17-19-27,23(28)30-4-2)15-14-20-10-6-5-7-11-20/h5-13H,3-4,14-19H2,1-2H3,(H,26,29)
• InChIKey: WWAKIAHOYOGKFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5366335
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.437521
• LogD (pH = 7.4): 5.437521
• Log P: 5.437521
• 摩尔折射率: 120.7309 cm^3
• 极化性: 46.15503 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.17
• LOG S: -6.76
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5