3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidine

• ChemBase编号: 765192
• 分子式: C17H25N5OS2
• 平均质量: 379.5433
• 单一同位素质量: 379.15005245
• SMILES: c1(nc(sc1)SC)C(=O)N1CC(Cn2nnc(c2)C(C)(C)C)CCC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCCC(C1)Cn1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C17H25N5OS2/c1-17(2,3)14-10-22(20-19-14)9-12-6-5-7-21(8-12)15(23)13-11-25-16(18-13)24-4/h10-12H,5-9H2,1-4H3
• InChIKey: QVWZGIJXAYVFSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidine
• IUPAC传统名: 3-[(4-tert-butyl-1,2,3-triazol-1-yl)methyl]-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidine
• 别名: 3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9182756
• LogD (pH = 7.4): 3.9182792
• Log P: 3.9182792
• 摩尔折射率: 113.7929 cm^3
• 极化性: 39.04397 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.33
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5