2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 393618
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: N1(C(=O)CCC1)c1ccc(CNC(=O)CC2C(=O)NCCN2C/C=C/c2ccccc2)cc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)C/C=C/c1ccccc1)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C26H30N4O3/c31-24(28-19-21-10-12-22(13-11-21)30-16-5-9-25(30)32)18-23-26(33)27-14-17-29(23)15-4-8-20-6-2-1-3-7-20/h1-4,6-8,10-13,23H,5,9,14-19H2,(H,27,33)(H,28,31)/b8-4+
• InChIKey: SUPIHIRCJXISNB-XBXARRHUSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide
• 别名: 2-{3-oxo-1-[(2E)-3-phenyl-2-propen-1-yl]-2-piperazinyl}-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.135671
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.93764013
• LogD (pH = 7.4): 1.6228327
• Log P: 1.6446884
• 摩尔折射率: 128.4888 cm^3
• 极化性: 49.21421 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 3.42
• LOG S: -3.45
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 8