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

• ChemBase编号: 478259
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: C1(CN(C(=O)CCCn2ncnc2)CCC1)(C(=O)OCC)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCCn1ncnc1)CCCc1ccccc1
• InChI: InChI=1S/C23H32N4O3/c1-2-30-22(29)23(13-6-11-20-9-4-3-5-10-20)14-8-15-26(17-23)21(28)12-7-16-27-19-24-18-25-27/h3-5,9-10,18-19H,2,6-8,11-17H2,1H3
• InChIKey: URFNSOKZIDVMTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.113652
• LogD (pH = 7.4): 3.1138942
• Log P: 3.1138973
• 摩尔折射率: 127.4347 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: 3.9
• LOG S: -4.21
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9