1-ethyl-5-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)-1H-indole

• ChemBase编号: 553099
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: c1(n(ccn1)C)CN1CCN(Cc2cc3c(n(cc3)CC)cc2)CC1
• Canonical SMILES: CCn1ccc2c1ccc(c2)CN1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H27N5/c1-3-25-8-6-18-14-17(4-5-19(18)25)15-23-10-12-24(13-11-23)16-20-21-7-9-22(20)2/h4-9,14H,3,10-13,15-16H2,1-2H3
• InChIKey: IWQLDEPRTDEWRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)-1H-indole
• IUPAC传统名: 1-ethyl-5-({4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}methyl)indole
• 别名: 1-ethyl-5-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.46890593
• LogD (pH = 7.4): 1.6767257
• Log P: 2.3438537
• 摩尔折射率: 103.1737 cm^3
• 极化性: 40.72855 Å^3
• 极化表面积: 29.23 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: 0
• Log P: 1.91
• LOG S: -2.28
• 极化表面积: 29.23 Å^2
• 可自由旋转的化学键: 5