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

• ChemBase编号: 556974
• 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)CN1C(CO)CCCC1)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: OCC1CCCCN1Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C25H37N5O2/c31-19-21-10-4-6-12-29(21)18-22-24(26-23-11-5-7-13-30(22)23)25(32)28-16-14-27(15-17-28)20-8-2-1-3-9-20/h5,7,11,13,20-21,31H,1-4,6,8-10,12,14-19H2
• InChIKey: NFQSOHVIKVWLIU-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-2-yl)methanol
• IUPAC传统名: (1-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-2-yl)methanol
• 别名: [1-({2-[(4-cyclohexyl-1-piperazinyl)carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)-2-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3733218
• LogD (pH = 7.4): 1.0702837
• Log P: 2.1712115
• 摩尔折射率: 128.0252 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: 2.96
• LOG S: -2.73
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5