4-{3-[(4-cyclohexylpiperazin-1-yl)methyl]-8-methylimidazo[1,2-a]pyridine-2-carbonyl}morpholine

• ChemBase编号: 559447
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CCN(CC1)C1CCCCC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCN(CC1)C1CCCCC1)cccc2C)N1CCOCC1
• InChI: InChI=1S/C24H35N5O2/c1-19-6-5-9-29-21(22(25-23(19)29)24(30)28-14-16-31-17-15-28)18-26-10-12-27(13-11-26)20-7-3-2-4-8-20/h5-6,9,20H,2-4,7-8,10-18H2,1H3
• InChIKey: GEKQOQZFIHWZIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(4-cyclohexylpiperazin-1-yl)methyl]-8-methylimidazo[1,2-a]pyridine-2-carbonyl}morpholine
• IUPAC传统名: 4-{3-[(4-cyclohexylpiperazin-1-yl)methyl]-8-methylimidazo[1,2-a]pyridine-2-carbonyl}morpholine
• 别名: 3-[(4-cyclohexyl-1-piperazinyl)methyl]-8-methyl-2-(4-morpholinylcarbonyl)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): -0.9872414
• LogD (pH = 7.4): 0.57783234
• Log P: 2.2461011
• 摩尔折射率: 124.0364 cm^3
• 极化性: 47.071384 Å^3
• 极化表面积: 53.32 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: 2.81
• LOG S: -1.73
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 4