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

• ChemBase编号: 448041
• 分子式: C13H21N5S
• 平均质量: 279.40434
• 单一同位素质量: 279.1517667
• SMILES: n12c(sc(n1)CC1N(C)CCCC1)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)CC1CCCCN1C
• InChI: InChI=1S/C13H21N5S/c1-3-6-11-14-15-13-18(11)16-12(19-13)9-10-7-4-5-8-17(10)2/h10H,3-9H2,1-2H3
• InChIKey: KNLTUXGLWRXXMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-({3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)piperidine
• IUPAC传统名: 1-methyl-2-({3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)piperidine
• 别名: 6-[(1-methylpiperidin-2-yl)methyl]-3-propyl[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: 0
• LogD (pH = 5.5): -0.35279864
• LogD (pH = 7.4): 1.4209541
• Log P: 2.2521238
• 摩尔折射率: 99.8752 cm^3
• 极化性: 29.300457 Å^3
• 极化表面积: 46.32 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: 2.34
• LOG S: -2.23
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 4