2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 548477
• 分子式: C22H22F2N6O2
• 平均质量: 440.4458864
• 单一同位素质量: 440.17723041
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(n2ncnc2)cccc1)Cc1c(c(F)ccc1)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1F)F)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C22H22F2N6O2/c23-17-6-3-5-16(21(17)24)12-29-9-8-26-22(32)19(29)10-20(31)27-11-15-4-1-2-7-18(15)30-14-25-13-28-30/h1-7,13-14,19H,8-12H2,(H,26,32)(H,27,31)
• InChIKey: BXFNJBLYACIZSN-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-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.728663
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2670923
• LogD (pH = 7.4): 1.3888913
• Log P: 1.390696
• 摩尔折射率: 115.2646 cm^3
• 极化性: 43.444668 Å^3
• 极化表面积: 92.15 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: 6
• 质子供体: 2
• Log P: 2.59
• LOG S: -1.76
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7