N-[2-(diethylamino)ethyl]-2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 359270
• 分子式: C19H28F2N4O2
• 平均质量: 382.4480264
• 单一同位素质量: 382.2180326
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN(CC)CC)Cc1c(c(F)ccc1)F
• Canonical SMILES: CCN(CCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1F)F)CC
• InChI: InChI=1S/C19H28F2N4O2/c1-3-24(4-2)10-8-22-17(26)12-16-19(27)23-9-11-25(16)13-14-6-5-7-15(20)18(14)21/h5-7,16H,3-4,8-13H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: UBXAGOLRFPYJRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.8022785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.345883
• LogD (pH = 7.4): -0.65117896
• Log P: 0.9991845
• 摩尔折射率: 100.6325 cm^3
• 极化性: 38.390255 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.82
• LOG S: -0.69
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6