1-(2-methyl-1,3-thiazole-4-carbonyl)-3-{[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

• ChemBase编号: 729469
• 分子式: C17H19N5OS2
• 平均质量: 373.49566
• 单一同位素质量: 373.10310225
• SMILES: c1(nc(sc1)C)C(=O)N1CC(Cn2nnc(c2)c2cscc2)CCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCCC(C1)Cn1nnc(c1)c1cscc1
• InChI: InChI=1S/C17H19N5OS2/c1-12-18-16(11-25-12)17(23)21-5-2-3-13(7-21)8-22-9-15(19-20-22)14-4-6-24-10-14/h4,6,9-11,13H,2-3,5,7-8H2,1H3
• InChIKey: GNCBWZBBZVGRGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.611484
• LogD (pH = 7.4): 2.6114879
• Log P: 2.6114879
• 摩尔折射率: 109.5775 cm^3
• 极化性: 38.202244 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.7
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4