N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)pentanamide

• ChemBase编号: 745641
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)CCC(N1CCN(CC1)C)C)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)CCC(N1CCN(CC1)C)C
• InChI: InChI=1S/C22H34N4O/c1-5-20-17(3)19-14-18(7-8-21(19)24-20)15-23-22(27)9-6-16(2)26-12-10-25(4)11-13-26/h7-8,14,16,24H,5-6,9-13,15H2,1-4H3,(H,23,27)
• InChIKey: FZMPESQRNRXGRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)pentanamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)pentanamide
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)pentanamide

理论计算性质

JChem

• Acid pKa: 16.125612
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.18474552
• LogD (pH = 7.4): 1.4751623
• Log P: 2.932995
• 摩尔折射率: 113.1289 cm^3
• 极化性: 44.731915 Å^3
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.75
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 7