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

• ChemBase编号: 446405
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)CCn2ncnc2)CCC(C(=O)OCC)(CC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)CCn1ncnc1
• InChI: InChI=1S/C21H28N4O3/c1-2-28-20(27)21(10-8-18-6-4-3-5-7-18)11-14-24(15-12-21)19(26)9-13-25-17-22-16-23-25/h3-7,16-17H,2,8-15H2,1H3
• InChIKey: HJAHODYCZNXIAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenylethyl)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-phenylethyl)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-phenylethyl)-1-[3-(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): 2.224517
• LogD (pH = 7.4): 2.224757
• Log P: 2.22476
• 摩尔折射率: 118.2327 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: 2.1
• LOG S: -3.43
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7