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

• ChemBase编号: 548513
• 分子式: C25H37N5O2
• 平均质量: 439.59358
• 单一同位素质量: 439.29472545
• SMILES: c1(c(n2c(n1)cccc2)CN1CC(CO)CCC1)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: OCC1CCCN(C1)Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C25H37N5O2/c31-19-20-7-6-11-27(17-20)18-22-24(26-23-10-4-5-12-30(22)23)25(32)29-15-13-28(14-16-29)21-8-2-1-3-9-21/h4-5,10,12,20-21,31H,1-3,6-9,11,13-19H2
• InChIKey: AJIZJTVBUGMEIZ-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-3-yl)methanol
• IUPAC传统名: (1-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-3-yl)methanol
• 别名: [1-({2-[(4-cyclohexyl-1-piperazinyl)carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.431446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8634312
• LogD (pH = 7.4): 0.6056346
• Log P: 1.7713972
• 摩尔折射率: 128.3642 cm^3
• 极化性: 48.91713 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.15
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5