3-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}-1,3-oxazolidin-2-one

• ChemBase编号: 503826
• 分子式: C14H20N2O2S
• 平均质量: 280.3858
• 单一同位素质量: 280.12454889
• SMILES: C1(=O)N(C2CCN(Cc3sc(cc3)C)CC2)CCO1
• Canonical SMILES: O=C1OCCN1C1CCN(CC1)Cc1ccc(s1)C
• InChI: InChI=1S/C14H20N2O2S/c1-11-2-3-13(19-11)10-15-6-4-12(5-7-15)16-8-9-18-14(16)17/h2-3,12H,4-10H2,1H3
• InChIKey: FAHYYVRZGLSASS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}-1,3-oxazolidin-2-one
• 别名: 3-{1-[(5-methyl-2-thienyl)methyl]piperidin-4-yl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.75038856
• LogD (pH = 7.4): 0.98902696
• Log P: 2.1748514
• 摩尔折射率: 75.9238 cm^3
• 极化性: 29.303806 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 1.78
• LOG S: -1.76
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3