N-(4-fluoro-2-methylphenyl)-3-[1-(pyrazine-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 599614
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: N1(C(=O)c2nccnc2)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)c1cnccn1
• InChI: InChI=1S/C20H23FN4O2/c1-14-11-16(21)5-6-17(14)24-19(26)7-4-15-3-2-10-25(13-15)20(27)18-12-22-8-9-23-18/h5-6,8-9,11-12,15H,2-4,7,10,13H2,1H3,(H,24,26)
• InChIKey: ZJMMFNQUUYQZQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-[1-(pyrazine-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-[1-(pyrazine-2-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-[1-(pyrazin-2-ylcarbonyl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0964031
• LogD (pH = 7.4): 2.0964034
• Log P: 2.0964034
• 摩尔折射率: 101.2599 cm^3
• 极化性: 37.63712 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.36
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5