2-oxo-N-(propan-2-yl)-2-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)acetamide

• ChemBase编号: 734814
• 分子式: C21H29F3N4O2
• 平均质量: 426.4757696
• 单一同位素质量: 426.22426085
• SMILES: N1(C(=O)C(=O)NC(C)C)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: CC(NC(=O)C(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C21H29F3N4O2/c1-15(2)25-19(29)20(30)28-8-4-7-18(14-28)27-11-9-26(10-12-27)17-6-3-5-16(13-17)21(22,23)24/h3,5-6,13,15,18H,4,7-12,14H2,1-2H3,(H,25,29)
• InChIKey: ATNPDOMUHQDZHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-(propan-2-yl)-2-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)acetamide
• IUPAC传统名: N-isopropyl-2-oxo-2-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)acetamide
• 别名: N-isopropyl-2-oxo-2-(3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.293511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.014754
• LogD (pH = 7.4): 2.4738288
• Log P: 2.6670718
• 摩尔折射率: 109.6931 cm^3
• 极化性: 40.81631 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.52
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5