2-[(3,5-dimethylphenyl)methyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 643696
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1c(=O)n(ncc1N1CCCCC1)Cc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(cc(c1)C)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C18H23N3O/c1-14-8-15(2)10-16(9-14)13-21-18(22)11-17(12-19-21)20-6-4-3-5-7-20/h8-12H,3-7,13H2,1-2H3
• InChIKey: TXWBOZBZZMFWLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-dimethylphenyl)methyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(3,5-dimethylphenyl)methyl]-5-(piperidin-1-yl)pyridazin-3-one
• 别名: 2-(3,5-dimethylbenzyl)-5-(1-piperidinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2040071
• LogD (pH = 7.4): 3.2040083
• Log P: 3.2040083
• 摩尔折射率: 91.3888 cm^3
• 极化性: 33.64285 Å^3
• 极化表面积: 35.91 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: 2
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.98
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3