3-[(dimethylamino)methyl]-1-(5-methoxy-1H-indazole-3-carbonyl)piperidin-3-ol

• ChemBase编号: 421264
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(n[nH]c2c1cc(cc2)OC)C(=O)N1CC(CN(C)C)(O)CCC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)C(=O)N1CCCC(C1)(O)CN(C)C
• InChI: InChI=1S/C17H24N4O3/c1-20(2)10-17(23)7-4-8-21(11-17)16(22)15-13-9-12(24-3)5-6-14(13)18-19-15/h5-6,9,23H,4,7-8,10-11H2,1-3H3,(H,18,19)
• InChIKey: OGTISNVAOZXFMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(5-methoxy-1H-indazole-3-carbonyl)piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(5-methoxy-1H-indazole-3-carbonyl)piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(5-methoxy-1H-indazol-3-yl)carbonyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 10.415993
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6566024
• LogD (pH = 7.4): -1.0599555
• Log P: 0.35801384
• 摩尔折射率: 92.4483 cm^3
• 极化性: 36.152054 Å^3
• 极化表面积: 81.69 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: 5
• 质子供体: 2
• Log P: -0.73
• LOG S: -2.31
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 4