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

• ChemBase编号: 785178
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: C1(C(=O)OCC)(CCN(Cc2ccc(NC(=O)C)cc2)CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C26H34N2O3/c1-3-31-25(30)26(15-7-10-22-8-5-4-6-9-22)16-18-28(19-17-26)20-23-11-13-24(14-12-23)27-21(2)29/h4-6,8-9,11-14H,3,7,10,15-20H2,1-2H3,(H,27,29)
• InChIKey: GVWSZSVJFDWBPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.110953
• LogD (pH = 7.4): 3.8850849
• Log P: 4.75169
• 摩尔折射率: 125.7623 cm^3
• 极化性: 48.39142 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.57
• LOG S: -5.42
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8