(3R,4R)-4-(hydroxymethyl)-1-(6-phenylpyridazin-3-yl)piperidin-3-ol

• ChemBase编号: 486992
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: N1(c2nnc(cc2)c2ccccc2)C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C16H19N3O2/c20-11-13-8-9-19(10-15(13)21)16-7-6-14(17-18-16)12-4-2-1-3-5-12/h1-7,13,15,20-21H,8-11H2/t13-,15+/m1/s1
• InChIKey: LIOVCASSUHQMEV-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(hydroxymethyl)-1-(6-phenylpyridazin-3-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(hydroxymethyl)-1-(6-phenylpyridazin-3-yl)piperidin-3-ol
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-(6-phenyl-3-pyridazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.436943
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2512773
• LogD (pH = 7.4): 1.2566253
• Log P: 1.256694
• 摩尔折射率: 83.0757 cm^3
• 极化性: 32.191547 Å^3
• 极化表面积: 69.48 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: 4
• 质子供体: 2
• Log P: 0.17
• LOG S: -1.43
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3