2-methyl-6-[2-(pyridin-3-yl)piperidine-1-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 751658
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1C(c2cnccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C16H18N4O2/c1-19-15(21)8-7-13(18-19)16(22)20-10-3-2-6-14(20)12-5-4-9-17-11-12/h4-5,7-9,11,14H,2-3,6,10H2,1H3
• InChIKey: GCJDMFTZSGOXQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[2-(pyridin-3-yl)piperidine-1-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-[2-(pyridin-3-yl)piperidine-1-carbonyl]pyridazin-3-one
• 别名: 2-methyl-6-[(2-pyridin-3-ylpiperidin-1-yl)carbonyl]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8751298
• LogD (pH = 7.4): 0.9427631
• Log P: 0.943716
• 摩尔折射率: 83.0125 cm^3
• 极化性: 31.144577 Å^3
• 极化表面积: 65.87 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: 4
• 质子供体: 0
• Log P: -0.76
• LOG S: -0.74
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 2