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

• ChemBase编号: 721367
• 分子式: C18H23N5S
• 平均质量: 341.47372
• 单一同位素质量: 341.16741676
• SMILES: n12c(sc(n1)C1(CCN(CC1)C)c1ccccc1)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)C1(CCN(CC1)C)c1ccccc1
• InChI: InChI=1S/C18H23N5S/c1-3-7-15-19-20-17-23(15)21-16(24-17)18(10-12-22(2)13-11-18)14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-13H2,1-2H3
• InChIKey: JCQHQTHIYZFVIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-phenyl-4-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}piperidine
• IUPAC传统名: 1-methyl-4-phenyl-4-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}piperidine
• 别名: 6-(1-methyl-4-phenylpiperidin-4-yl)-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): 0.6889337
• LogD (pH = 7.4): 2.4615963
• Log P: 3.3899236
• 摩尔折射率: 130.7513 cm^3
• 极化性: 37.029644 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: 3.28
• LOG S: -3.48
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 4