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

• ChemBase编号: 628900
• 分子式: C13H17N3OS
• 平均质量: 263.35858
• 单一同位素质量: 263.10923318
• SMILES: c1(noc(c1)C)C1N(Cc2ncsc2)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1Cc1ncsc1
• InChI: InChI=1S/C13H17N3OS/c1-10-6-12(15-17-10)13-4-2-3-5-16(13)7-11-8-18-9-14-11/h6,8-9,13H,2-5,7H2,1H3
• InChIKey: ORAMKVFVFYUYKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6947957
• LogD (pH = 7.4): 2.0793195
• Log P: 2.0872815
• 摩尔折射率: 71.8563 cm^3
• 极化性: 27.304712 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 0.73
• LOG S: -0.74
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3