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

• ChemBase编号: 318205
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1c(=O)n(ncc1N1CCC(CC1)CN)Cc1ccncc1
• Canonical SMILES: NCC1CCN(CC1)c1cnn(c(=O)c1)Cc1ccncc1
• InChI: InChI=1S/C16H21N5O/c17-10-13-3-7-20(8-4-13)15-9-16(22)21(19-11-15)12-14-1-5-18-6-2-14/h1-2,5-6,9,11,13H,3-4,7-8,10,12,17H2
• InChIKey: OGRPMKLBYVZUHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3522944
• LogD (pH = 7.4): -2.8323073
• Log P: -0.21909435
• 摩尔折射率: 87.2073 cm^3
• 极化性: 32.582615 Å^3
• 极化表面积: 74.82 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: 0.07
• LOG S: -1.45
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4