5-(dimethylamino)-2-(2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 678769
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C20H25FN4O2/c1-23(2)18-12-19(26)25(22-13-18)14-20(27)24-9-7-16(8-10-24)11-15-3-5-17(21)6-4-15/h3-6,12-13,16H,7-11,14H2,1-2H3
• InChIKey: FRZONGVWCXXIHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-(2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-(2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)pyridazin-3-one
• 别名: 5-(dimethylamino)-2-{2-[4-(4-fluorobenzyl)piperidin-1-yl]-2-oxoethyl}pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.615734
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5791788
• LogD (pH = 7.4): 1.579179
• Log P: 1.579179
• 摩尔折射率: 103.855 cm^3
• 极化性: 38.306232 Å^3
• 极化表面积: 56.22 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: 0
• Log P: 2.29
• LOG S: -3.87
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5