N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-2-(piperidin-1-yl)acetamide

• ChemBase编号: 828178
• 分子式: C19H24F3N3O2
• 平均质量: 383.4079696
• 单一同位素质量: 383.18206168
• SMILES: N1(C(=O)CC(C1)NC(=O)CN1CCCCC1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F)CN1CCCCC1
• InChI: InChI=1S/C19H24F3N3O2/c20-19(21,22)16-7-3-2-6-14(16)11-25-12-15(10-18(25)27)23-17(26)13-24-8-4-1-5-9-24/h2-3,6-7,15H,1,4-5,8-13H2,(H,23,26)
• InChIKey: NKRTXFROPLEFLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-2-(piperidin-1-yl)acetamide
• IUPAC传统名: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-2-(piperidin-1-yl)acetamide
• 别名: N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}-2-(1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.844147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3741872
• LogD (pH = 7.4): 1.3232076
• Log P: 1.7812216
• 摩尔折射率: 95.6207 cm^3
• 极化性: 36.00319 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.87
• LOG S: -2.5
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5