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

• ChemBase编号: 384535
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1c(=O)n(ncc1N1CCC(CC1)CN)CC1OCCCC1
• Canonical SMILES: NCC1CCN(CC1)c1cnn(c(=O)c1)CC1CCCCO1
• InChI: InChI=1S/C16H26N4O2/c17-10-13-4-6-19(7-5-13)14-9-16(21)20(18-11-14)12-15-3-1-2-8-22-15/h9,11,13,15H,1-8,10,12,17H2
• InChIKey: DSZXCXWAUNITFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(aminomethyl)piperidin-1-yl]-2-(oxan-2-ylmethyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(aminomethyl)piperidin-1-yl]-2-(oxan-2-ylmethyl)pyridazin-3-one
• 别名: 5-[4-(aminomethyl)-1-piperidinyl]-2-(tetrahydro-2H-pyran-2-ylmethyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.88697
• LogD (pH = 7.4): -2.4743416
• Log P: 0.13726266
• 摩尔折射率: 87.6073 cm^3
• 极化性: 33.07181 Å^3
• 极化表面积: 71.16 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: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.92
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 4