4-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(1,3-thiazol-4-ylmethyl)piperidine

• ChemBase编号: 630173
• 分子式: C12H16N4OS
• 平均质量: 264.34664
• 单一同位素质量: 264.10448215
• SMILES: n1c(noc1C)C1CCN(Cc2ncsc2)CC1
• Canonical SMILES: Cc1onc(n1)C1CCN(CC1)Cc1cscn1
• InChI: InChI=1S/C12H16N4OS/c1-9-14-12(15-17-9)10-2-4-16(5-3-10)6-11-7-18-8-13-11/h7-8,10H,2-6H2,1H3
• InChIKey: CKVNJPHKZMIXPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(1,3-thiazol-4-ylmethyl)piperidine
• IUPAC传统名: 4-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(1,3-thiazol-4-ylmethyl)piperidine
• 别名: 4-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(1,3-thiazol-4-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23998937
• LogD (pH = 7.4): 1.3124408
• Log P: 1.3770889
• 摩尔折射率: 70.7643 cm^3
• 极化性: 26.387924 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.02
• LOG S: -0.14
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3