2-(2,5-dimethylphenyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}acetamide

• ChemBase编号: 747320
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)Cc2c(ccc(c2)C)C)CC1)C
• Canonical SMILES: O=C(Cc1cc(C)ccc1C)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C21H28N4O2/c1-15-4-5-16(2)18(10-15)11-20(26)22-13-17-6-8-25(9-7-17)19-12-21(27)24(3)23-14-19/h4-5,10,12,14,17H,6-9,11,13H2,1-3H3,(H,22,26)
• InChIKey: GSDQWMADISNJFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-(2,5-dimethylphenyl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}acetamide
• 别名: 2-(2,5-dimethylphenyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.733571
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9541328
• LogD (pH = 7.4): 1.9541341
• Log P: 1.9541341
• 摩尔折射率: 108.9997 cm^3
• 极化性: 40.37732 Å^3
• 极化表面积: 65.01 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: 1.36
• LOG S: -3.05
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5