4-(hydroxymethyl)-1-(1-methyl-1H-indazole-3-carbonyl)piperidin-4-ol

• ChemBase编号: 488531
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c1(nn(c2c1cccc2)C)C(=O)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1nn(c2c1cccc2)C
• InChI: InChI=1S/C15H19N3O3/c1-17-12-5-3-2-4-11(12)13(16-17)14(20)18-8-6-15(21,10-19)7-9-18/h2-5,19,21H,6-10H2,1H3
• InChIKey: UYHYURJNZLBFID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-(1-methyl-1H-indazole-3-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-(1-methylindazole-3-carbonyl)piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[(1-methyl-1H-indazol-3-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806442
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34444737
• LogD (pH = 7.4): -0.34444737
• Log P: -0.3444472
• 摩尔折射率: 89.6951 cm^3
• 极化性: 30.811356 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.11
• LOG S: -1.67
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 2