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

• ChemBase编号: 771561
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1c(=O)n(ncc1N1CCCCC1)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C18H23N3O3/c1-23-16-8-14(9-17(11-16)24-2)13-21-18(22)10-15(12-19-21)20-6-4-3-5-7-20/h8-12H,3-7,13H2,1-2H3
• InChIKey: QNQVNYTVJOWLMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8618227
• LogD (pH = 7.4): 1.8618231
• Log P: 1.8618231
• 摩尔折射率: 94.2328 cm^3
• 极化性: 35.156776 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.18
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5