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

• ChemBase编号: 718847
• 分子式: C16H17N5OS2
• 平均质量: 359.46908
• 单一同位素质量: 359.08745219
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C16H17N5OS2/c1-20-10-17-19-14(20)11-4-6-21(7-5-11)16(22)12-9-24-15(18-12)13-3-2-8-23-13/h2-3,8-11H,4-7H2,1H3
• InChIKey: LEUMYSBZPQDHOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperidine
• IUPAC传统名: 4-(4-methyl-1,2,4-triazol-3-yl)-1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperidine
• 别名: 4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-{[2-(2-thienyl)-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): 1.6551588
• LogD (pH = 7.4): 1.6553189
• Log P: 1.6553209
• 摩尔折射率: 106.0623 cm^3
• 极化性: 35.732468 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.44
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3