5-(dimethylamino)-2-[2-(1-methylpiperidin-2-yl)ethyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 359153
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1c(=O)n(ncc1N(C)C)CCC1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1CCn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C14H24N4O/c1-16(2)13-10-14(19)18(15-11-13)9-7-12-6-4-5-8-17(12)3/h10-12H,4-9H2,1-3H3
• InChIKey: RIXSLZHQTRGOQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-[2-(1-methylpiperidin-2-yl)ethyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridazin-3-one
• 别名: 5-(dimethylamino)-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6374018
• LogD (pH = 7.4): -1.0714271
• Log P: 0.59106386
• 摩尔折射率: 79.2485 cm^3
• 极化性: 29.414352 Å^3
• 极化表面积: 39.15 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: 3
• 质子供体: 0
• Log P: 0.95
• LOG S: -1.94
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4