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

• ChemBase编号: 374459
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: c1(c(n2c(n1)cccc2)CN1CCC(CC1)O)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: OC1CCN(CC1)Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C24H35N5O2/c30-20-9-12-26(13-10-20)18-21-23(25-22-8-4-5-11-29(21)22)24(31)28-16-14-27(15-17-28)19-6-2-1-3-7-19/h4-5,8,11,19-20,30H,1-3,6-7,9-10,12-18H2
• InChIKey: LXPVZLHVTRXWFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9669003
• LogD (pH = 7.4): 0.34985396
• Log P: 1.2692398
• 摩尔折射率: 123.645 cm^3
• 极化性: 47.076187 Å^3
• 极化表面积: 64.32 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: 1
• Log P: 1.5
• LOG S: -2.87
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4