6-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 821058
• 分子式: C20H24F3N3O3
• 平均质量: 411.4180696
• 单一同位素质量: 411.1769763
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCN1C(=O)CCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCCN1CCCC1=O
• InChI: InChI=1S/C20H24F3N3O3/c21-20(22,23)16-4-1-3-14(11-16)12-26-13-15(6-7-18(26)28)19(29)24-8-10-25-9-2-5-17(25)27/h1,3-4,11,15H,2,5-10,12-13H2,(H,24,29)
• InChIKey: UCUOVSQQMWVFHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 6-oxo-N-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.101568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9588841
• LogD (pH = 7.4): 0.9588842
• Log P: 0.9588843
• 摩尔折射率: 100.3323 cm^3
• 极化性: 37.614914 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.12
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6