N-ethyl-2-{4-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]piperazin-1-yl}acetamide

• ChemBase编号: 500081
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C21H30N4O2/c1-5-22-18(26)13-24-8-10-25(11-9-24)19(27)12-17-16(4)23-21-15(3)7-6-14(2)20(17)21/h6-7,23H,5,8-13H2,1-4H3,(H,22,26)
• InChIKey: CNHCPUBYOBZALF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]piperazin-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-{4-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]piperazin-1-yl}acetamide
• 别名: N-ethyl-2-{4-[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.695553
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2807628
• LogD (pH = 7.4): 1.667193
• Log P: 1.675214
• 摩尔折射率: 108.902 cm^3
• 极化性: 42.45275 Å^3
• 极化表面积: 68.44 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: 2.89
• LOG S: -4.37
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 5