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

• ChemBase编号: 678189
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1c(=O)n(ncc1N1CCCCC1)CCC1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1CCn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C17H28N4O/c1-19-9-6-3-7-15(19)8-12-21-17(22)13-16(14-18-21)20-10-4-2-5-11-20/h13-15H,2-12H2,1H3
• InChIKey: UHRRFZSELKKSSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-methylpiperidin-2-yl)ethyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-(1-methylpiperidin-2-yl)ethyl]-5-(piperidin-1-yl)pyridazin-3-one
• 别名: 2-[2-(1-methylpiperidin-2-yl)ethyl]-5-piperidin-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): -1.7870355
• LogD (pH = 7.4): -0.22106092
• Log P: 1.44143
• 摩尔折射率: 91.3905 cm^3
• 极化性: 34.20981 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: 1.72
• LOG S: -2.89
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4