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

• ChemBase编号: 405538
• 分子式: C21H28N4
• 平均质量: 336.47382
• 单一同位素质量: 336.23139692
• SMILES: c1([nH]c2c(c1C)cccc2)CN1C(CCc2n(ccn2)C)CCCC1
• Canonical SMILES: Cn1ccnc1CCC1CCCCN1Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C21H28N4/c1-16-18-8-3-4-9-19(18)23-20(16)15-25-13-6-5-7-17(25)10-11-21-22-12-14-24(21)2/h3-4,8-9,12,14,17,23H,5-7,10-11,13,15H2,1-2H3
• InChIKey: JBDJHUWPHOPABY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.766447
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.34402385
• LogD (pH = 7.4): 1.7123944
• Log P: 3.7854798
• 摩尔折射率: 103.6636 cm^3
• 极化性: 40.98262 Å^3
• 极化表面积: 36.85 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: 2
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.24
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 5