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

• ChemBase编号: 469677
• 分子式: C20H25F2N5O2
• 平均质量: 405.4416064
• 单一同位素质量: 405.19763151
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1c(ncc1)C)Cc1c(c(F)ccc1)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1F)F)NCCCn1ccnc1C
• InChI: InChI=1S/C20H25F2N5O2/c1-14-23-7-10-26(14)9-3-6-24-18(28)12-17-20(29)25-8-11-27(17)13-15-4-2-5-16(21)19(15)22/h2,4-5,7,10,17H,3,6,8-9,11-13H2,1H3,(H,24,28)(H,25,29)
• InChIKey: DGNBIEWCHJIJDB-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-(2-methyl-1H-imidazol-1-yl)propyl]acetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(2-methylimidazol-1-yl)propyl]acetamide
• 别名: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.746959
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7794104
• LogD (pH = 7.4): 0.11009751
• Log P: 0.35687545
• 摩尔折射率: 104.3628 cm^3
• 极化性: 39.553555 Å^3
• 极化表面积: 79.26 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: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -2.55
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8