5-[4-(aminomethyl)piperidin-1-yl]-2-(cyclobutylmethyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 855983
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1c(=O)n(ncc1N1CCC(CC1)CN)CC1CCC1
• Canonical SMILES: NCC1CCN(CC1)c1cnn(c(=O)c1)CC1CCC1
• InChI: InChI=1S/C15H24N4O/c16-9-12-4-6-18(7-5-12)14-8-15(20)19(17-10-14)11-13-2-1-3-13/h8,10,12-13H,1-7,9,11,16H2
• InChIKey: BKSRDFLCKJUJAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(aminomethyl)piperidin-1-yl]-2-(cyclobutylmethyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(aminomethyl)piperidin-1-yl]-2-(cyclobutylmethyl)pyridazin-3-one
• 别名: 5-[4-(aminomethyl)piperidin-1-yl]-2-(cyclobutylmethyl)pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.524983
• LogD (pH = 7.4): -2.1123533
• Log P: 0.4992509
• 摩尔折射率: 81.2946 cm^3
• 极化性: 30.528193 Å^3
• 极化表面积: 61.93 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: 1
• Log P: 0.7
• LOG S: -1.81
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 4