4-(hydroxymethyl)-1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]piperidin-4-ol

• ChemBase编号: 747171
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(c2nnc(N3CCC(CC3)(O)CO)cc2)n(ccn1)C
• Canonical SMILES: OCC1(O)CCN(CC1)c1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C14H19N5O2/c1-18-9-6-15-13(18)11-2-3-12(17-16-11)19-7-4-14(21,10-20)5-8-19/h2-3,6,9,20-21H,4-5,7-8,10H2,1H3
• InChIKey: JJCCZRVJTUEBKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.80656
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.45610994
• LogD (pH = 7.4): -0.45416725
• Log P: -0.45414227
• 摩尔折射率: 90.9938 cm^3
• 极化性: 30.114902 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.79
• LOG S: -1.95
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 3