3-hydroxy-2-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}benzamide

• ChemBase编号: 469582
• 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)c2c(c(O)ccc2)C)CC1)C
• Canonical SMILES: O=C(c1cccc(c1C)O)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H24N4O3/c1-13-16(4-3-5-17(13)24)19(26)20-11-14-6-8-23(9-7-14)15-10-18(25)22(2)21-12-15/h3-5,10,12,14,24H,6-9,11H2,1-2H3,(H,20,26)
• InChIKey: PZQQVANQMPJPPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-2-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}benzamide
• IUPAC传统名: 3-hydroxy-2-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}benzamide
• 别名: 3-hydroxy-2-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.28354
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1569095
• LogD (pH = 7.4): 1.1513743
• Log P: 1.1569821
• 摩尔折射率: 101.888 cm^3
• 极化性: 37.1875 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -1.96
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4