tert-butyl 4-(4-phenyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)piperidine-1-carboxylate

• ChemBase编号: 60575
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: C1N(CCC(C1)c1n(c(nn1)S)c1ccccc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1c1ccccc1)S)OC(C)(C)C
• InChI: InChI=1S/C18H24N4O2S/c1-18(2,3)24-17(23)21-11-9-13(10-12-21)15-19-20-16(25)22(15)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,20,25)
• InChIKey: JITLFRZZXBFDTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(4-phenyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(4-phenyl-5-sulfanyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
• 别名: tert-Butyl 4-(5-mercapto-4-phenyl-4H-1,2,4-triazol-3-yl)piperidine-1-carboxylate

登记号

• MDL号: MFCD19103481
• PubChem SID: 162026316
• PubChem CID: 56760819

理论计算性质

• Acid pKa: 7.7510295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3566084
• LogD (pH = 7.4): 2.2043433
• Log P: 2.359
• 摩尔折射率: 111.5731 cm^3
• 极化性: 39.18876 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false