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

• ChemBase编号: 672892
• 分子式: C16H17N5OS2
• 平均质量: 359.46908
• 单一同位素质量: 359.08745219
• SMILES: c1(nnn(c1)CC1CCN(C(=O)c2ncsc2)CC1)c1cscc1
• Canonical SMILES: O=C(c1ncsc1)N1CCC(CC1)Cn1nnc(c1)c1ccsc1
• InChI: InChI=1S/C16H17N5OS2/c22-16(15-10-24-11-17-15)20-4-1-12(2-5-20)7-21-8-14(18-19-21)13-3-6-23-9-13/h3,6,8-12H,1-2,4-5,7H2
• InChIKey: JEOFMSIYCVIUCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-thiazole-4-carbonyl)-4-{[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidine
• IUPAC传统名: 1-(1,3-thiazole-4-carbonyl)-4-{[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]methyl}piperidine
• 别名: 1-(1,3-thiazol-4-ylcarbonyl)-4-{[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): 2.446865
• LogD (pH = 7.4): 2.4468665
• Log P: 2.4468665
• 摩尔折射率: 105.2356 cm^3
• 极化性: 36.369637 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: 1.08
• LOG S: -2.75
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4