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

• ChemBase编号: 354308
• 分子式: C12H16N4OS
• 平均质量: 264.34664
• 单一同位素质量: 264.10448215
• SMILES: c1(nc(no1)C)C1N(Cc2ncsc2)CCCC1
• Canonical SMILES: Cc1noc(n1)C1CCCCN1Cc1ncsc1
• InChI: InChI=1S/C12H16N4OS/c1-9-14-12(17-15-9)11-4-2-3-5-16(11)6-10-7-18-8-13-10/h7-8,11H,2-6H2,1H3
• InChIKey: SEGNENHZVNJHSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(1,3-thiazol-4-ylmethyl)piperidine
• IUPAC传统名: 2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(1,3-thiazol-4-ylmethyl)piperidine
• 别名: 2-(3-methyl-1,2,4-oxadiazol-5-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): 1.574076
• LogD (pH = 7.4): 1.8092922
• Log P: 1.8132914
• 摩尔折射率: 70.3543 cm^3
• 极化性: 26.46174 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: 0.19
• LOG S: -0.28
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3