2-methyl-5-[4-(piperidine-1-sulfonyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 628579
• 分子式: C14H23N5O3S
• 平均质量: 341.42912
• 单一同位素质量: 341.15216062
• SMILES: S(=O)(=O)(N1CCN(c2cc(=O)n(nc2)C)CC1)N1CCCCC1
• Canonical SMILES: O=c1cc(cnn1C)N1CCN(CC1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C14H23N5O3S/c1-16-14(20)11-13(12-15-16)17-7-9-19(10-8-17)23(21,22)18-5-3-2-4-6-18/h11-12H,2-10H2,1H3
• InChIKey: OPWIAWKRGLCHOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(piperidine-1-sulfonyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-[4-(piperidine-1-sulfonyl)piperazin-1-yl]pyridazin-3-one
• 别名: 2-methyl-5-[4-(piperidin-1-ylsulfonyl)piperazin-1-yl]pyridazin-3(2H)-one

理论计算性质

JChem

• Log P: -0.986957
• 摩尔折射率: 89.1842 cm^3
• 极化性: 34.081444 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.98695827
• LogD (pH = 7.4): -0.986957

Provided by Chembridge

• Log P: -0.83
• LOG S: -2.29
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 0