N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-4-(4-methylpiperazin-1-yl)pentanamide

• ChemBase编号: 636498
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CCC(N1CCN(CC1)C)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CCC(N1CCN(CC1)C)C)C
• InChI: InChI=1S/C23H36N4O/c1-6-21-18(4)20-14-16(2)13-19(23(20)25-21)15-24-22(28)8-7-17(3)27-11-9-26(5)10-12-27/h13-14,17,25H,6-12,15H2,1-5H3,(H,24,28)
• InChIKey: LSRWUHZVESYKHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-4-(4-methylpiperazin-1-yl)pentanamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-4-(4-methylpiperazin-1-yl)pentanamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-4-(4-methylpiperazin-1-yl)pentanamide

理论计算性质

JChem

• Acid pKa: 16.154646
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.32867587
• LogD (pH = 7.4): 1.9885837
• Log P: 3.4464164
• 摩尔折射率: 118.1701 cm^3
• 极化性: 46.49796 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: 2.62
• LOG S: -4.24
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 7