4-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidine

• ChemBase编号: 837336
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c1(C(=O)N2CCC(Cn3nnc(c3)CCCC)CC2)c(ncs1)C
• Canonical SMILES: CCCCc1nnn(c1)CC1CCN(CC1)C(=O)c1scnc1C
• InChI: InChI=1S/C17H25N5OS/c1-3-4-5-15-11-22(20-19-15)10-14-6-8-21(9-7-14)17(23)16-13(2)18-12-24-16/h11-12,14H,3-10H2,1-2H3
• InChIKey: MDLFZSMWUYSPSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidine
• IUPAC传统名: 4-[(4-butyl-1,2,3-triazol-1-yl)methyl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidine
• 别名: 4-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2323327
• LogD (pH = 7.4): 2.232351
• Log P: 2.2323513
• 摩尔折射率: 106.5336 cm^3
• 极化性: 35.81077 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.34
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6