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

• ChemBase编号: 854683
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: C1(CN(C(=O)CCn2ncnc2)CCC1)(C(=O)OCC)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)CCn1cncn1
• InChI: InChI=1S/C22H30N4O3/c1-2-29-21(28)22(12-6-10-19-8-4-3-5-9-19)13-7-14-25(16-22)20(27)11-15-26-18-23-17-24-26/h3-5,8-9,17-18H,2,6-7,10-16H2,1H3
• InChIKey: AWDDGOXUFHLUHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(3-phenylpropyl)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(3-phenylpropyl)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(3-phenylpropyl)-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): 2.8249931
• LogD (pH = 7.4): 2.8252332
• Log P: 2.825236
• 摩尔折射率: 122.6797 cm^3
• 极化性: 42.80948 Å^3
• 极化表面积: 77.32 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: 6
• 质子供体: 0
• Log P: 3.79
• LOG S: -3.76
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 8