N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(2-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 723630
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)NCc1c(N2CCN(C(=O)C)CC2)nccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2)NCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H27N5O2/c1-16-20(19-7-3-4-8-21(19)26-16)14-22(30)25-15-18-6-5-9-24-23(18)28-12-10-27(11-13-28)17(2)29/h3-9,26H,10-15H2,1-2H3,(H,25,30)
• InChIKey: INXOKSDQKQTKDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(2-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(2-methyl-1H-indol-3-yl)acetamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}-2-(2-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.429909
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.92958105
• LogD (pH = 7.4): 1.586349
• Log P: 1.6093669
• 摩尔折射率: 117.8398 cm^3
• 极化性: 45.384254 Å^3
• 极化表面积: 81.33 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: 0.19
• LOG S: -4.2
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5