2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 606786
• 分子式: C24H27FN4O3
• 平均质量: 438.4945832
• 单一同位素质量: 438.20671896
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccc(N2C(=O)CCC2)cc1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)F)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C24H27FN4O3/c25-19-7-3-18(4-8-19)16-28-13-11-26-24(32)21(28)14-22(30)27-15-17-5-9-20(10-6-17)29-12-1-2-23(29)31/h3-10,21H,1-2,11-16H2,(H,26,32)(H,27,30)
• InChIKey: KAUVVERDXXVSAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide
• 别名: 2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.402157
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6415855
• LogD (pH = 7.4): 1.1643412
• Log P: 1.1774746
• 摩尔折射率: 118.3866 cm^3
• 极化性: 45.38051 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -2.83
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7