2-fluoro-N-{3-[4-(3-methylpyridin-4-yl)piperazin-1-yl]-3-oxopropyl}benzamide

• ChemBase编号: 564546
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: c1(C(=O)NCCC(=O)N2CCN(c3c(cncc3)C)CC2)c(F)cccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccncc1C)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C20H23FN4O2/c1-15-14-22-8-6-18(15)24-10-12-25(13-11-24)19(26)7-9-23-20(27)16-4-2-3-5-17(16)21/h2-6,8,14H,7,9-13H2,1H3,(H,23,27)
• InChIKey: DPNZOAWTJRSBJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{3-[4-(3-methylpyridin-4-yl)piperazin-1-yl]-3-oxopropyl}benzamide
• IUPAC传统名: 2-fluoro-N-{3-[4-(3-methylpyridin-4-yl)piperazin-1-yl]-3-oxopropyl}benzamide
• 别名: 2-fluoro-N-{3-[4-(3-methyl-4-pyridinyl)-1-piperazinyl]-3-oxopropyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.259956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5952141
• LogD (pH = 7.4): 0.6568228
• Log P: 1.5796584
• 摩尔折射率: 102.082 cm^3
• 极化性: 37.82277 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.19
• LOG S: -4.25
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5