5-methyl-3-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}-1H-indole-2-carboxylic acid

• ChemBase编号: 693772
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)O)CN(C1CC(NC(C1)(C)C)(C)C)C
• Canonical SMILES: CN(C1CC(C)(C)NC(C1)(C)C)Cc1c([nH]c2c1cc(C)cc2)C(=O)O
• InChI: InChI=1S/C21H31N3O2/c1-13-7-8-17-15(9-13)16(18(22-17)19(25)26)12-24(6)14-10-20(2,3)23-21(4,5)11-14/h7-9,14,22-23H,10-12H2,1-6H3,(H,25,26)
• InChIKey: XTHWCQJZQDJWQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}-1H-indole-2-carboxylic acid
• IUPAC传统名: 5-methyl-3-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}-1H-indole-2-carboxylic acid
• 别名: 5-methyl-3-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}-1H-indole-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2630177
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1778896
• LogD (pH = 7.4): -0.42736953
• Log P: 0.49588263
• 摩尔折射率: 106.1325 cm^3
• 极化性: 42.23284 Å^3
• 极化表面积: 68.36 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: 3
• Log P: 4.8
• LOG S: -5.91
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 4