{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(2-methoxyethyl)methylamine

• ChemBase编号: 852236
• 分子式: C23H35N5O2
• 平均质量: 413.5563
• 单一同位素质量: 413.27907539
• SMILES: c1(c(n2c(n1)cccc2)CN(CCOC)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: COCCN(Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1)C
• InChI: InChI=1S/C23H35N5O2/c1-25(16-17-30-2)18-20-22(24-21-10-6-7-11-28(20)21)23(29)27-14-12-26(13-15-27)19-8-4-3-5-9-19/h6-7,10-11,19H,3-5,8-9,12-18H2,1-2H3
• InChIKey: CVKJGLAKARHGMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(2-methoxyethyl)methylamine
• IUPAC传统名: {[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(2-methoxyethyl)methylamine
• 别名: ({2-[(4-cyclohexyl-1-piperazinyl)carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)(2-methoxyethyl)methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4214587
• LogD (pH = 7.4): 0.9384442
• Log P: 1.9042047
• 摩尔折射率: 120.9642 cm^3
• 极化性: 46.035137 Å^3
• 极化表面积: 53.32 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: 6
• 质子供体: 0
• Log P: 2.5
• LOG S: -1.56
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6