2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-ethylpyridin-2-yl)methyl]acetamide

• ChemBase编号: 369544
• 分子式: C21H24F2N4O2
• 平均质量: 402.4376664
• 单一同位素质量: 402.18673247
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncc(cc1)CC)Cc1cc(c(cc1)F)F
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H24F2N4O2/c1-2-14-3-5-16(25-11-14)12-26-20(28)10-19-21(29)24-7-8-27(19)13-15-4-6-17(22)18(23)9-15/h3-6,9,11,19H,2,7-8,10,12-13H2,1H3,(H,24,29)(H,26,28)
• InChIKey: NTMVZRJCNPYQBM-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-[(5-ethylpyridin-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-ethylpyridin-2-yl)methyl]acetamide
• 别名: 2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-[(5-ethyl-2-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.591837
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.597117
• LogD (pH = 7.4): 1.8099597
• Log P: 1.8131866
• 摩尔折射率: 104.6919 cm^3
• 极化性: 39.95527 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -2.88
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6