2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 668529
• 分子式: C20H22F2N4O2
• 平均质量: 388.4110864
• 单一同位素质量: 388.1710824
• SMILES: C(C1N(Cc2cc(c(cc2)F)F)CCNC1=O)C(=O)N(Cc1ncccc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccccn1)C)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H22F2N4O2/c1-25(13-15-4-2-3-7-23-15)19(27)11-18-20(28)24-8-9-26(18)12-14-5-6-16(21)17(22)10-14/h2-7,10,18H,8-9,11-13H2,1H3,(H,24,28)
• InChIKey: SFQTXXULLJWCAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.0756844
• Log P: 1.0788727
• 摩尔折射率: 99.9464 cm^3
• 极化性: 38.19989 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.664868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8735522

Provided by Chembridge

• Log P: 1.73
• LOG S: -1.25
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1