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

• ChemBase编号: 760637
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)c2cc(c(cc2)OC)F)CC1)C
• Canonical SMILES: COc1ccc(cc1F)C(=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H23FN4O3/c1-23-18(25)10-15(12-22-23)24-7-5-13(6-8-24)11-21-19(26)14-3-4-17(27-2)16(20)9-14/h3-4,9-10,12-13H,5-8,11H2,1-2H3,(H,21,26)
• InChIKey: IHMGKVXIFDIMCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.45967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9321551
• LogD (pH = 7.4): 0.9321566
• Log P: 0.9321567
• 摩尔折射率: 101.5455 cm^3
• 极化性: 37.051735 Å^3
• 极化表面积: 74.24 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: 1
• Log P: 1.6
• LOG S: -3.3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5