1-cyclopentyl-4-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazine

• ChemBase编号: 396772
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(c(n2c(n1)cccc2)CN1CCN(CC1)C1CCCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCN(CC1)C1CCCC1)cccc2)N1CCCC1
• InChI: InChI=1S/C22H31N5O/c28-22(26-10-5-6-11-26)21-19(27-12-4-3-9-20(27)23-21)17-24-13-15-25(16-14-24)18-7-1-2-8-18/h3-4,9,12,18H,1-2,5-8,10-11,13-17H2
• InChIKey: IRGQQYJIWKCUGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2190213
• LogD (pH = 7.4): 0.43139592
• Log P: 1.912409
• 摩尔折射率: 112.8607 cm^3
• 极化性: 42.772274 Å^3
• 极化表面积: 44.09 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: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.2
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 4