3-[(4-fluorophenyl)formamido]-N-[1-(pyridin-3-yl)pentyl]propanamide

• ChemBase编号: 776860
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: C(=O)(c1ccc(cc1)F)NCCC(=O)NC(c1cnccc1)CCCC
• Canonical SMILES: CCCCC(c1cccnc1)NC(=O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H24FN3O2/c1-2-3-6-18(16-5-4-12-22-14-16)24-19(25)11-13-23-20(26)15-7-9-17(21)10-8-15/h4-5,7-10,12,14,18H,2-3,6,11,13H2,1H3,(H,23,26)(H,24,25)
• InChIKey: DBFWZZHMZZIWAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)formamido]-N-[1-(pyridin-3-yl)pentyl]propanamide
• IUPAC传统名: 3-[(4-fluorophenyl)formamido]-N-[1-(pyridin-3-yl)pentyl]propanamide
• 别名: 4-fluoro-N-{3-oxo-3-[(1-pyridin-3-ylpentyl)amino]propyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.327674
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.588214
• LogD (pH = 7.4): 2.6560726
• Log P: 2.6570292
• 摩尔折射率: 98.3529 cm^3
• 极化性: 37.461323 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -3.0
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 9