1-methyl-4-{[5-(2-propyl-1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidine

• ChemBase编号: 769605
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: c1(c2nc(no2)CC2CCN(CC2)C)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)c1onc(n1)CC1CCN(CC1)C
• InChI: InChI=1S/C15H22N4OS/c1-3-4-14-16-12(10-21-14)15-17-13(18-20-15)9-11-5-7-19(2)8-6-11/h10-11H,3-9H2,1-2H3
• InChIKey: SHHHBQANPJKEQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[5-(2-propyl-1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidine
• IUPAC传统名: 1-methyl-4-{[5-(2-propyl-1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidine
• 别名: 1-methyl-4-{[5-(2-propyl-1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.052027524
• LogD (pH = 7.4): 1.7613739
• Log P: 3.221174
• 摩尔折射率: 95.2065 cm^3
• 极化性: 32.58314 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.79
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5