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

• ChemBase编号: 701054
• 分子式: C17H19N3OS2
• 平均质量: 345.48226
• 单一同位素质量: 345.09695424
• SMILES: c1(nc(c(o1)C)CN1C(c2nccs2)CCCC1)c1cscc1
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1c1nccs1)c1cscc1
• InChI: InChI=1S/C17H19N3OS2/c1-12-14(19-16(21-12)13-5-8-22-11-13)10-20-7-3-2-4-15(20)17-18-6-9-23-17/h5-6,8-9,11,15H,2-4,7,10H2,1H3
• InChIKey: YSNLIWIAQODEQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• IUPAC传统名: 1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• 别名: 1-{[5-methyl-2-(3-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): 2.5844913
• LogD (pH = 7.4): 3.4271333
• Log P: 3.4615343
• 摩尔折射率: 103.1803 cm^3
• 极化性: 36.238377 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: 3.18
• LOG S: -3.61
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4