2-(1-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-2-yl)pyridine

• ChemBase编号: 651272
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1C(c2ncccc2)CCCC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCCCC1c1ccccn1)cccc2C)N1CCCCC1
• InChI: InChI=1S/C25H31N5O/c1-19-10-9-17-30-22(23(27-24(19)30)25(31)28-14-6-2-7-15-28)18-29-16-8-4-12-21(29)20-11-3-5-13-26-20/h3,5,9-11,13,17,21H,2,4,6-8,12,14-16,18H2,1H3
• InChIKey: CSHLIUDCGLBWKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-2-yl)pyridine
• IUPAC传统名: 2-(1-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-2-yl)pyridine
• 别名: 8-methyl-2-(1-piperidinylcarbonyl)-3-{[2-(2-pyridinyl)-1-piperidinyl]methyl}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): 2.176398
• LogD (pH = 7.4): 3.2536218
• Log P: 3.3191726
• 摩尔折射率: 123.8604 cm^3
• 极化性: 46.9083 Å^3
• 极化表面积: 53.74 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: 3.0
• LOG S: -3.94
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4