N-(4-fluoro-3-methylphenyl)-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 467229
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)Nc1cc(c(cc1)F)C
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCCC1)Nc1ccc(c(c1)C)F
• InChI: InChI=1S/C18H21FN4O2/c1-13-9-14(5-6-16(13)19)21-17(24)12-23-18(25)10-15(11-20-23)22-7-3-2-4-8-22/h5-6,9-11H,2-4,7-8,12H2,1H3,(H,21,24)
• InChIKey: YKTGDHXLYOOMKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-3-methylphenyl)-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-(4-fluoro-3-methylphenyl)-2-[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-(4-fluoro-3-methylphenyl)-2-[6-oxo-4-(1-piperidinyl)-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.696998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0211008
• LogD (pH = 7.4): 2.0210793
• Log P: 2.021101
• 摩尔折射率: 96.3133 cm^3
• 极化性: 34.630543 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.42
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4