ethyl 1-[(4-acetamidophenyl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 563217
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: C1(C(=O)OCC)(Cc2c(C)cccc2)CN(Cc2ccc(NC(=O)C)cc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccc(cc1)NC(=O)C)Cc1ccccc1C
• InChI: InChI=1S/C25H32N2O3/c1-4-30-24(29)25(16-22-9-6-5-8-19(22)2)14-7-15-27(18-25)17-21-10-12-23(13-11-21)26-20(3)28/h5-6,8-13H,4,7,14-18H2,1-3H3,(H,26,28)
• InChIKey: FAQOKGTXTODEAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(4-acetamidophenyl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(4-acetamidophenyl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[4-(acetylamino)benzyl]-3-(2-methylbenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.35508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3421654
• LogD (pH = 7.4): 2.9457095
• Log P: 4.5318813
• 摩尔折射率: 121.4475 cm^3
• 极化性: 46.545876 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.9
• LOG S: -4.32
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6