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

• ChemBase编号: 458311
• 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(cc1)C)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Nc1ccc(cc1C)C)CCc1ccccc1
• InChI: InChI=1S/C25H32N2O3/c1-4-30-23(28)25(13-12-21-8-6-5-7-9-21)14-16-27(17-15-25)24(29)26-22-11-10-19(2)18-20(22)3/h5-11,18H,4,12-17H2,1-3H3,(H,26,29)
• InChIKey: HPQCZOVZMRSIIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999911
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.506374
• LogD (pH = 7.4): 5.506374
• Log P: 5.506374
• 摩尔折射率: 121.1711 cm^3
• 极化性: 46.07755 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.14
• LOG S: -7.04
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5