1-cyclohexyl-4-{3-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}piperazine

• ChemBase编号: 449706
• 分子式: C24H36N6O
• 平均质量: 424.58224
• 单一同位素质量: 424.2950598
• SMILES: c1(c(n2c(n1)cccc2)CN1CCN(CC1)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: CN1CCN(CC1)Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C24H36N6O/c1-26-11-13-27(14-12-26)19-21-23(25-22-9-5-6-10-30(21)22)24(31)29-17-15-28(16-18-29)20-7-3-2-4-8-20/h5-6,9-10,20H,2-4,7-8,11-19H2,1H3
• InChIKey: UTEUTSSUGASUMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-{3-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}piperazine
• IUPAC传统名: 1-cyclohexyl-4-{3-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}piperazine
• 别名: 2-[(4-cyclohexyl-1-piperazinyl)carbonyl]-3-[(4-methyl-1-piperazinyl)methyl]imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.977566
• LogD (pH = 7.4): 0.5283191
• Log P: 1.7982998
• 摩尔折射率: 125.9708 cm^3
• 极化性: 47.983536 Å^3
• 极化表面积: 47.33 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: 6
• 质子供体: 0
• Log P: 2.87
• LOG S: -0.54
• 极化表面积: 47.33 Å^2
• 可自由旋转的化学键: 4