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

• ChemBase编号: 490339
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: n1cnn(c1)CCCC(=O)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)CCCn1ncnc1
• InChI: InChI=1S/C23H32N4O3/c1-2-30-22(29)23(12-6-10-20-8-4-3-5-9-20)13-16-26(17-14-23)21(28)11-7-15-27-19-24-18-25-27/h3-5,8-9,18-19H,2,6-7,10-17H2,1H3
• InChIKey: PUCYGWNFBFQKOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9577446
• LogD (pH = 7.4): 2.9579868
• Log P: 2.95799
• 摩尔折射率: 127.5887 cm^3
• 极化性: 44.64802 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.1
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9