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

• ChemBase编号: 635802
• 分子式: C17H19N3OS2
• 平均质量: 345.48226
• 单一同位素质量: 345.09695424
• SMILES: n1c(c(oc1c1sccc1)C)CN1C(c2nccs2)CCCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1c1nccs1)c1cccs1
• InChI: InChI=1S/C17H19N3OS2/c1-12-13(19-16(21-12)15-6-4-9-22-15)11-20-8-3-2-5-14(20)17-18-7-10-23-17/h4,6-7,9-10,14H,2-3,5,8,11H2,1H3
• InChIKey: HHTLPNYHOZANOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.761976
• LogD (pH = 7.4): 3.4370387
• Log P: 3.4582403
• 摩尔折射率: 102.9644 cm^3
• 极化性: 36.245697 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.64
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4