N-(4-fluoro-2-methylphenyl)-3-[1-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 705086
• 分子式: C21H25FN4O3
• 平均质量: 400.4466032
• 单一同位素质量: 400.1910689
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C21H25FN4O3/c1-14-12-16(22)6-7-17(14)23-19(27)9-5-15-4-3-11-26(13-15)21(29)18-8-10-20(28)25(2)24-18/h6-8,10,12,15H,3-5,9,11,13H2,1-2H3,(H,23,27)
• InChIKey: IJFITAUHGNTOHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-[1-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-[1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-{1-[(1-methyl-6-oxo-1,6-dihydro-3-pyridazinyl)carbonyl]-3-piperidinyl}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): 2.4014418
• LogD (pH = 7.4): 2.4014418
• Log P: 2.4014418
• 摩尔折射率: 109.7605 cm^3
• 极化性: 40.24207 Å^3
• 极化表面积: 82.08 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: 0.38
• LOG S: -5.83
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5