ethyl 1-[(2,6-dimethylphenyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 509143
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: C1(CN(C(=O)Nc2c(cccc2C)C)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Nc1c(C)cccc1C)Cc1ccccc1C
• InChI: InChI=1S/C25H32N2O3/c1-5-30-23(28)25(16-21-13-7-6-10-18(21)2)14-9-15-27(17-25)24(29)26-22-19(3)11-8-12-20(22)4/h6-8,10-13H,5,9,14-17H2,1-4H3,(H,26,29)
• InChIKey: UDYWZNSVFQXFBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2,6-dimethylphenyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(2,6-dimethylphenyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-{[(2,6-dimethylphenyl)amino]carbonyl}-3-(2-methylbenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.797601
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.731134
• LogD (pH = 7.4): 5.731134
• Log P: 5.731134
• 摩尔折射率: 121.4573 cm^3
• 极化性: 46.000607 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.62
• LOG S: -5.92
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4