N-[(3-fluoro-4-methylphenyl)methyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 595878
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(c(cc1)C)F)Cc1ncccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccn1)NCc1ccc(c(c1)F)C
• InChI: InChI=1S/C20H23FN4O2/c1-14-5-6-15(10-17(14)21)12-24-19(26)11-18-20(27)23-8-9-25(18)13-16-4-2-3-7-22-16/h2-7,10,18H,8-9,11-13H2,1H3,(H,23,27)(H,24,26)
• InChIKey: NOGAQLVGSMWVFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluoro-4-methylphenyl)methyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[(3-fluoro-4-methylphenyl)methyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-(3-fluoro-4-methylbenzyl)-2-[3-oxo-1-(2-pyridinylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.256101
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0358882
• LogD (pH = 7.4): 1.2229224
• Log P: 1.2259161
• 摩尔折射率: 99.8745 cm^3
• 极化性: 38.407974 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: 1.97
• LOG S: -2.15
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6