2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide

• ChemBase编号: 496899
• 分子式: C19H24F3N5O3
• 平均质量: 427.4207696
• 单一同位素质量: 427.18312431
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1C(=O)NCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)NCCN1CCNC1=O
• InChI: InChI=1S/C19H24F3N5O3/c20-19(21,22)14-3-1-2-13(10-14)12-27-9-5-24-17(29)15(27)11-16(28)23-4-7-26-8-6-25-18(26)30/h1-3,10,15H,4-9,11-12H2,(H,23,28)(H,24,29)(H,25,30)
• InChIKey: RKVJKUVABITZCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide
• 别名: N-[2-(2-oxo-1-imidazolidinyl)ethyl]-2-{3-oxo-1-[3-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.499165
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.4274029
• LogD (pH = 7.4): -0.18077067
• Log P: -0.17648688
• 摩尔折射率: 102.5518 cm^3
• 极化性: 38.49533 Å^3
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.46
• LOG S: -2.7
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 7