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

• ChemBase编号: 710035
• 分子式: C19H20F2N4O2
• 平均质量: 374.3845064
• 单一同位素质量: 374.15543234
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cnccc1)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)NCc1cccnc1
• InChI: InChI=1S/C19H20F2N4O2/c20-15-4-3-13(8-16(15)21)12-25-7-6-23-19(27)17(25)9-18(26)24-11-14-2-1-5-22-10-14/h1-5,8,10,17H,6-7,9,11-12H2,(H,23,27)(H,24,26)
• InChIKey: CPSATGWDGFDFST-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-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.568779
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5309046
• LogD (pH = 7.4): 0.7700764
• Log P: 0.77372473
• 摩尔折射率: 95.5719 cm^3
• 极化性: 36.371075 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -1.77
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6