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

• ChemBase编号: 395354
• 分子式: C17H28N6S
• 平均质量: 348.50942
• 单一同位素质量: 348.20961593
• SMILES: n12c(sc(n1)C1CCN(C3CCN(CC3)C)CC1)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)C1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C17H28N6S/c1-3-4-15-18-19-17-23(15)20-16(24-17)13-5-11-22(12-6-13)14-7-9-21(2)10-8-14/h13-14H,3-12H2,1-2H3
• InChIKey: VCZITTDHDWJGQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1005204
• LogD (pH = 7.4): -0.40628308
• Log P: 1.7269114
• 摩尔折射率: 121.112 cm^3
• 极化性: 37.45447 Å^3
• 极化表面积: 49.56 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: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.89
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 4