1-methyl-3-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 664987
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(C(=O)N2C(CCc3n(ccn3)C)CCCC2)cn(c2c1cccc2)C
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)N1CCCCC1CCc1nccn1C
• InChI: InChI=1S/C21H26N4O/c1-23-14-12-22-20(23)11-10-16-7-5-6-13-25(16)21(26)18-15-24(2)19-9-4-3-8-17(18)19/h3-4,8-9,12,14-16H,5-7,10-11,13H2,1-2H3
• InChIKey: ZQZZLKLQEXFCLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 1-methyl-3-{2-[2-(1-methylimidazol-2-yl)ethyl]piperidine-1-carbonyl}indole
• 别名: 1-methyl-3-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-piperidinyl}carbonyl)-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1988769
• LogD (pH = 7.4): 2.893797
• Log P: 2.932329
• 摩尔折射率: 103.9707 cm^3
• 极化性: 40.475777 Å^3
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.17
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4