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

• ChemBase编号: 816736
• 分子式: C23H33N5O3
• 平均质量: 427.53982
• 单一同位素质量: 427.25833994
• SMILES: c1(c(n2c(n1)cccc2)CN(CC(=O)OC)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: COC(=O)CN(Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1)C
• InChI: InChI=1S/C23H33N5O3/c1-25(17-21(29)31-2)16-19-22(24-20-10-6-7-11-28(19)20)23(30)27-14-12-26(13-15-27)18-8-4-3-5-9-18/h6-7,10-11,18H,3-5,8-9,12-17H2,1-2H3
• InChIKey: DDXQNXVFHCQOLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0180217
• LogD (pH = 7.4): 0.9294408
• Log P: 1.5750575
• 摩尔折射率: 120.7744 cm^3
• 极化性: 46.11837 Å^3
• 极化表面积: 70.39 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: 7
• 质子供体: 0
• Log P: 2.45
• LOG S: -1.82
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6