2,2,6,6-tetramethyl-4-({3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)piperidine

• ChemBase编号: 661649
• 分子式: C16H27N5S
• 平均质量: 321.48408
• 单一同位素质量: 321.19871689
• SMILES: n12c(sc(n1)CC1CC(NC(C1)(C)C)(C)C)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)CC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C16H27N5S/c1-6-7-12-17-18-14-21(12)19-13(22-14)8-11-9-15(2,3)20-16(4,5)10-11/h11,20H,6-10H2,1-5H3
• InChIKey: UELTXYNNHTZLFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,6,6-tetramethyl-4-({3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)piperidine
• IUPAC传统名: 2,2,6,6-tetramethyl-4-({3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)piperidine
• 别名: 3-propyl-6-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3374114
• LogD (pH = 7.4): -0.073762715
• Log P: 2.8999622
• 摩尔折射率: 113.0553 cm^3
• 极化性: 34.810455 Å^3
• 极化表面积: 55.11 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: 1
• Log P: 3.88
• LOG S: -3.85
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 4