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

• ChemBase编号: 738926
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1c(=O)n(ncc1N1CCCC1)CCC1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1CCn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C16H26N4O/c1-18-8-3-2-6-14(18)7-11-20-16(21)12-15(13-17-20)19-9-4-5-10-19/h12-14H,2-11H2,1H3
• InChIKey: FQVMPFYWBTYTDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2316039
• LogD (pH = 7.4): -0.66562957
• Log P: 0.99686134
• 摩尔折射率: 86.7895 cm^3
• 极化性: 32.368687 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: 1.15
• LOG S: -2.3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4