5-{4-[(3-hydroxypiperidin-3-yl)methyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 789924
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: c1c(=O)n(ncc1N1CCN(CC2(O)CNCCC2)CC1)C
• Canonical SMILES: O=c1cc(cnn1C)N1CCN(CC1)CC1(O)CCCNC1
• InChI: InChI=1S/C15H25N5O2/c1-18-14(21)9-13(10-17-18)20-7-5-19(6-8-20)12-15(22)3-2-4-16-11-15/h9-10,16,22H,2-8,11-12H2,1H3
• InChIKey: YLRLTUOLVXFOJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(3-hydroxypiperidin-3-yl)methyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[(3-hydroxypiperidin-3-yl)methyl]piperazin-1-yl}-2-methylpyridazin-3-one
• 别名: 5-{4-[(3-hydroxypiperidin-3-yl)methyl]piperazin-1-yl}-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 14.050344
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.4946365
• LogD (pH = 7.4): -3.6398826
• Log P: -1.2157261
• 摩尔折射率: 86.7194 cm^3
• 极化性: 32.692616 Å^3
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.73
• LOG S: -2.13
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 3