6-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 537614
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(n[nH]c(=O)cc1)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C16H18N4O3/c1-11-2-4-13(17-10-11)16(23)6-8-20(9-7-16)15(22)12-3-5-14(21)19-18-12/h2-5,10,23H,6-9H2,1H3,(H,19,21)
• InChIKey: AKQIBIZXWTYJRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-2H-pyridazin-3-one
• 别名: 6-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]carbonyl}pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 9.696361
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16760771
• LogD (pH = 7.4): -0.05266551
• Log P: -0.04899324
• 摩尔折射率: 84.5867 cm^3
• 极化性: 31.719591 Å^3
• 极化表面积: 94.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.3
• LOG S: -1.69
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 2