2-{2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 430979
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C20H24FN3O3/c1-14-10-19(25)24(22-15(14)2)12-20(26)23-9-3-4-16(11-23)13-27-18-7-5-17(21)6-8-18/h5-8,10,16H,3-4,9,11-13H2,1-2H3
• InChIKey: NXDYGTORFWLAMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-5,6-dimethylpyridazin-3-one
• 别名: 2-(2-{3-[(4-fluorophenoxy)methyl]-1-piperidinyl}-2-oxoethyl)-5,6-dimethyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.612099
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7377924
• LogD (pH = 7.4): 1.7377924
• Log P: 1.7377924
• 摩尔折射率: 100.3112 cm^3
• 极化性: 37.937313 Å^3
• 极化表面积: 62.21 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: 0
• Log P: 1.89
• LOG S: -3.54
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5