N-[2-(1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-yl)ethyl]acetamide

• ChemBase编号: 716002
• 分子式: C13H19F3N4O2
• 平均质量: 320.3107696
• 单一同位素质量: 320.14601053
• SMILES: c1(nc(on1)CN1C(CCNC(=O)C)CCCC1)C(F)(F)F
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C13H19F3N4O2/c1-9(21)17-6-5-10-4-2-3-7-20(10)8-11-18-12(19-22-11)13(14,15)16/h10H,2-8H2,1H3,(H,17,21)
• InChIKey: QKYUNMKLUCXASH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-yl)ethyl]acetamide
• 别名: N-[2-(1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.417607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7000484
• LogD (pH = 7.4): 1.4497536
• Log P: 1.4761482
• 摩尔折射率: 74.2496 cm^3
• 极化性: 27.204844 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.41
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6