6-{3-[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 608854
• 分子式: C21H26F3N3O3
• 平均质量: 425.4446496
• 单一同位素质量: 425.19262637
• SMILES: C(c1c(CC2(CCN(C(=O)CCC3=NNC(=O)CC3)CC2)CO)cccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)C(=O)CCC1=NNC(=O)CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H26F3N3O3/c22-21(23,24)17-4-2-1-3-15(17)13-20(14-28)9-11-27(12-10-20)19(30)8-6-16-5-7-18(29)26-25-16/h1-4,28H,5-14H2,(H,26,29)
• InChIKey: GBMDVJHCAQOSRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{3-[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-3-oxopropyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-(3-{4-(hydroxymethyl)-4-[2-(trifluoromethyl)benzyl]-1-piperidinyl}-3-oxopropyl)-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.884334
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6557912
• LogD (pH = 7.4): 1.6558416
• Log P: 1.655855
• 摩尔折射率: 105.4864 cm^3
• 极化性: 39.491364 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.41
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 6