2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 655347
• 分子式: C23H23F2N5O2
• 平均质量: 439.4578264
• 单一同位素质量: 439.18198144
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(n2nccc2)ccc1)Cc1c(c(F)ccc1)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1F)F)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C23H23F2N5O2/c24-19-7-2-5-17(22(19)25)15-29-11-9-26-23(32)20(29)13-21(31)27-14-16-4-1-6-18(12-16)30-10-3-8-28-30/h1-8,10,12,20H,9,11,13-15H2,(H,26,32)(H,27,31)
• InChIKey: CSXACRNAAWYTIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{[3-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-[3-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.802958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9504126
• LogD (pH = 7.4): 2.0753582
• Log P: 2.0772157
• 摩尔折射率: 116.0905 cm^3
• 极化性: 44.292294 Å^3
• 极化表面积: 79.26 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: 5
• 质子供体: 2
• Log P: 3.09
• LOG S: -3.46
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7