2-(3-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}-1H-indol-1-yl)acetamide

• ChemBase编号: 629170
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: n1(cc(c2c1cccc2)CN(C1CC(NC(C1)(C)C)(C)C)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1cc(c2c1cccc2)CN(C1CC(C)(C)NC(C1)(C)C)C
• InChI: InChI=1S/C21H32N4O/c1-20(2)10-16(11-21(3,4)23-20)24(5)12-15-13-25(14-19(22)26)18-9-7-6-8-17(15)18/h6-9,13,16,23H,10-12,14H2,1-5H3,(H2,22,26)
• InChIKey: ZCZHSZKMIDTBNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.221033
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.069598
• LogD (pH = 7.4): -2.0434175
• Log P: 1.946183
• 摩尔折射率: 106.7611 cm^3
• 极化性: 43.04875 Å^3
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.16
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 5