1-(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-4-(2-methylphenyl)piperazine

• ChemBase编号: 316689
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(c1cn2c(n1)cccc2C)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C25H31N5O/c1-19-7-3-4-10-23(19)28-15-13-27(14-16-28)21-9-6-12-29(17-21)25(31)22-18-30-20(2)8-5-11-24(30)26-22/h3-5,7-8,10-11,18,21H,6,9,12-17H2,1-2H3
• InChIKey: AFXPSVBKEDKEMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-4-(2-methylphenyl)piperazine
• 别名: 5-methyl-2-({3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 极化性: 47.036522 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3883318
• LogD (pH = 7.4): 3.026914
• Log P: 3.3788238
• 摩尔折射率: 126.406 cm^3

Provided by Chembridge

• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -5.03