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

• ChemBase编号: 379113
• 分子式: C18H21N3OS2
• 平均质量: 359.50884
• 单一同位素质量: 359.11260431
• SMILES: n1c(c2sc(cc2)C)oc(c1CN1C(c2nccs2)CCCC1)C
• Canonical SMILES: Cc1ccc(s1)c1oc(c(n1)CN1CCCCC1c1nccs1)C
• InChI: InChI=1S/C18H21N3OS2/c1-12-6-7-16(24-12)17-20-14(13(2)22-17)11-21-9-4-3-5-15(21)18-19-8-10-23-18/h6-8,10,15H,3-5,9,11H2,1-2H3
• InChIKey: IDIQMKZBPLTXHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• IUPAC传统名: 1-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• 别名: 1-{[5-methyl-2-(5-methyl-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): 3.3741453
• LogD (pH = 7.4): 4.080812
• Log P: 4.104101
• 摩尔折射率: 108.0207 cm^3
• 极化性: 38.002857 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: 3.89
• LOG S: -4.29
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4