2-methyl-6-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 613252
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C17H20N4O3/c1-20-16(22)5-4-15(19-20)17(23)21-9-6-14(7-10-21)24-12-13-3-2-8-18-11-13/h2-5,8,11,14H,6-7,9-10,12H2,1H3
• InChIKey: JTVTWHJOLHXJJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyridazin-3-one
• 别名: 2-methyl-6-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.065380305
• LogD (pH = 7.4): -0.0060564764
• Log P: -0.0052311015
• 摩尔折射率: 89.6758 cm^3
• 极化性: 33.696476 Å^3
• 极化表面积: 75.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.1
• LOG S: -0.67
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4