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

• ChemBase编号: 636074
• 分子式: C15H25N5S
• 平均质量: 307.4575
• 单一同位素质量: 307.18306683
• SMILES: n12c(sc(n2)CCC2CCN(CC2)C)nnc1CC(C)C
• Canonical SMILES: CC(Cc1nnc2n1nc(s2)CCC1CCN(CC1)C)C
• InChI: InChI=1S/C15H25N5S/c1-11(2)10-13-16-17-15-20(13)18-14(21-15)5-4-12-6-8-19(3)9-7-12/h11-12H,4-10H2,1-3H3
• InChIKey: AUCNLSYIQZSQDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}piperidine
• IUPAC传统名: 1-methyl-4-{2-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}piperidine
• 别名: 3-isobutyl-6-[2-(1-methylpiperidin-4-yl)ethyl][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): -0.68864673
• LogD (pH = 7.4): 0.76910144
• Log P: 2.6202946
• 摩尔折射率: 109.3856 cm^3
• 极化性: 32.97257 Å^3
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.78
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 5