ethyl 4-(2-phenylethyl)-1-[2-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylate

• ChemBase编号: 660077
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C(=O)(C(n1ncnc1)C)N1CCC(C(=O)OCC)(CC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C(n1cncn1)C)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O3/c1-3-28-20(27)21(10-9-18-7-5-4-6-8-18)11-13-24(14-12-21)19(26)17(2)25-16-22-15-23-25/h4-8,15-17H,3,9-14H2,1-2H3
• InChIKey: DTFUSQQWYVLZEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenylethyl)-1-[2-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-phenylethyl)-1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-phenylethyl)-1-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.55632
• LogD (pH = 7.4): 2.5565093
• Log P: 2.5565116
• 摩尔折射率: 118.0272 cm^3
• 极化性: 41.045437 Å^3
• 极化表面积: 77.32 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: 6
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.42
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 6