1-(4-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 439442
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: c1(noc(c1)C)C1N(Cc2cc(sc2)C(=O)C)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C16H20N2O2S/c1-11-7-14(17-20-11)15-5-3-4-6-18(15)9-13-8-16(12(2)19)21-10-13/h7-8,10,15H,3-6,9H2,1-2H3
• InChIKey: XBMJSJVPCLHDPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[2-(5-methylisoxazol-3-yl)piperidin-1-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913741
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2706716
• LogD (pH = 7.4): 2.803957
• Log P: 2.8175457
• 摩尔折射率: 84.4628 cm^3
• 极化性: 31.927675 Å^3
• 极化表面积: 46.34 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: 1.54
• LOG S: -1.73
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4