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

• ChemBase编号: 372662
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)Cc2c(O)cccc2)CC1)C
• Canonical SMILES: O=C(Cc1ccccc1O)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H24N4O3/c1-22-19(26)11-16(13-21-22)23-8-6-14(7-9-23)12-20-18(25)10-15-4-2-3-5-17(15)24/h2-5,11,13-14,24H,6-10,12H2,1H3,(H,20,25)
• InChIKey: QHLAFJBSYRLJHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.286186
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.623654
• LogD (pH = 7.4): 0.61815214
• Log P: 0.62372607
• 摩尔折射率: 100.8982 cm^3
• 极化性: 37.47184 Å^3
• 极化表面积: 85.24 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: 2
• Log P: -0.29
• LOG S: -2.28
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5