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

• ChemBase编号: 613484
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)C2CN(c3ncccc3)CCC2)CC1)C
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H26N6O2/c1-23-19(27)13-17(14-22-23)24-9-11-25(12-10-24)20(28)16-5-4-8-26(15-16)18-6-2-3-7-21-18/h2-3,6-7,13-14,16H,4-5,8-12,15H2,1H3
• InChIKey: FKWVBFAQOSDMRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[1-(pyridin-2-yl)piperidine-3-carbonyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-{4-[1-(pyridin-2-yl)piperidine-3-carbonyl]piperazin-1-yl}pyridazin-3-one
• 别名: 2-methyl-5-(4-{[1-(2-pyridinyl)-3-piperidinyl]carbonyl}-1-piperazinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.29294336
• LogD (pH = 7.4): 0.54309547
• Log P: 0.58677894
• 摩尔折射率: 109.1005 cm^3
• 极化性: 40.0717 Å^3
• 极化表面积: 72.35 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: 4
• 质子供体: 0
• Log P: 0.11
• LOG S: -3.39
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 3