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

• ChemBase编号: 543333
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: C1(C(=O)OCC)(CN(Cc2ccc(NC(=O)C)cc2)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccc(cc1)NC(=O)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H32N2O4/c1-4-31-24(29)25(16-21-7-5-8-23(15-21)30-3)13-6-14-27(18-25)17-20-9-11-22(12-10-20)26-19(2)28/h5,7-12,15H,4,6,13-14,16-18H2,1-3H3,(H,26,28)
• InChIKey: ZMBRTCHVTKLOFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.35508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.71198106
• LogD (pH = 7.4): 2.3482654
• Log P: 3.8607888
• 摩尔折射率: 122.8695 cm^3
• 极化性: 47.292397 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.37
• LOG S: -3.81
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6