2-(5-methyl-1,2-oxazol-3-yl)-1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperidine

• ChemBase编号: 375745
• 分子式: C17H17N3O2S2
• 平均质量: 359.46578
• 单一同位素质量: 359.0762188
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1C(c2noc(c2)C)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1C(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C17H17N3O2S2/c1-11-9-12(19-22-11)14-5-2-3-7-20(14)17(21)13-10-24-16(18-13)15-6-4-8-23-15/h4,6,8-10,14H,2-3,5,7H2,1H3
• InChIKey: VQKSNFGJASNYHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1,2-oxazol-3-yl)-1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperidine
• IUPAC传统名: 2-(5-methyl-1,2-oxazol-3-yl)-1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperidine
• 别名: 2-(5-methyl-3-isoxazolyl)-1-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5501726
• LogD (pH = 7.4): 3.5501738
• Log P: 3.5501738
• 摩尔折射率: 104.3271 cm^3
• 极化性: 35.778236 Å^3
• 极化表面积: 59.23 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: 1.95
• LOG S: -3.49
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3