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

• ChemBase编号: 520951
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1c(=O)n(ncc1N1CCCCC1)CC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C16H26N4O/c1-18-7-5-6-14(12-18)13-20-16(21)10-15(11-17-20)19-8-3-2-4-9-19/h10-11,14H,2-9,12-13H2,1H3
• InChIKey: LBYSVVVPLIVWIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.33
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 1.19

JChem

• 摩尔折射率: 86.8641 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: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1032004
• LogD (pH = 7.4): -0.4265074
• Log P: 0.98165613