ethyl 3-(2-phenylethyl)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylate

• ChemBase编号: 373785
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C1(CN(C(=O)CCn2ncnc2)CCC1)(C(=O)OCC)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCn1ncnc1)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O3/c1-2-28-20(27)21(12-9-18-7-4-3-5-8-18)11-6-13-24(15-21)19(26)10-14-25-17-22-16-23-25/h3-5,7-8,16-17H,2,6,9-15H2,1H3
• InChIKey: WXBROEZYOJMWPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-phenylethyl)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(2-phenylethyl)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-phenylethyl)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3804245
• LogD (pH = 7.4): 2.3806643
• Log P: 2.3806674
• 摩尔折射率: 118.0787 cm^3
• 极化性: 41.045914 Å^3
• 极化表面积: 77.32 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: 6
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.31
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7