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

• ChemBase编号: 542138
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: c1(c(n2c(n1)cccc2)CN(CCO)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: OCCN(Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1)C
• InChI: InChI=1S/C22H33N5O2/c1-24(15-16-28)17-19-21(23-20-9-5-6-10-27(19)20)22(29)26-13-11-25(12-14-26)18-7-3-2-4-8-18/h5-6,9-10,18,28H,2-4,7-8,11-17H2,1H3
• InChIKey: XQGNXDBPSLZJQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593103
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1113088
• LogD (pH = 7.4): 0.26907232
• Log P: 1.2610781
• 摩尔折射率: 116.213 cm^3
• 极化性: 44.121876 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -1.94
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6