2-(1,4-dioxan-2-ylmethyl)-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 765401
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC1OCCOC1
• Canonical SMILES: O=c1cc(cnn1CC1COCCO1)N1CCCCC1
• InChI: InChI=1S/C14H21N3O3/c18-14-8-12(16-4-2-1-3-5-16)9-15-17(14)10-13-11-19-6-7-20-13/h8-9,13H,1-7,10-11H2
• InChIKey: CJOUCVCEODCUDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,4-dioxan-2-ylmethyl)-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-(1,4-dioxan-2-ylmethyl)-5-(piperidin-1-yl)pyridazin-3-one
• 别名: 2-(1,4-dioxan-2-ylmethyl)-5-piperidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.246983
• LogD (pH = 7.4): 0.24698365
• Log P: 0.24698365
• 摩尔折射率: 76.482 cm^3
• 极化性: 28.591188 Å^3
• 极化表面积: 54.37 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: 0.07
• LOG S: -2.61
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3