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

• ChemBase编号: 552867
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: n1(c(c(c2c1cccc2)CNC1CCN(S(=O)(=O)C)CC1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C18H26N4O3S/c1-13-16(11-20-14-7-9-21(10-8-14)26(2,24)25)15-5-3-4-6-17(15)22(13)12-18(19)23/h3-6,14,20H,7-12H2,1-2H3,(H2,19,23)
• InChIKey: GEXKQBANSZSASP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(1-methanesulfonylpiperidin-4-yl)amino]methyl}-2-methyl-1H-indol-1-yl)acetamide
• IUPAC传统名: 2-(3-{[(1-methanesulfonylpiperidin-4-yl)amino]methyl}-2-methylindol-1-yl)acetamide
• 别名: 2-[2-methyl-3-({[1-(methylsulfonyl)piperidin-4-yl]amino}methyl)-1H-indol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.228065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7450316
• LogD (pH = 7.4): -3.0340192
• Log P: -0.526626
• 摩尔折射率: 101.669 cm^3
• 极化性: 41.176483 Å^3
• 极化表面积: 97.43 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: 4
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.54
• 极化表面积: 97.43 Å^2
• 可自由旋转的化学键: 5