1-(1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-4-(2-methylphenyl)piperazine

• ChemBase编号: 663382
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C25H31N5O/c1-19-9-11-29-18-22(26-24(29)16-19)25(31)30-10-5-7-21(17-30)27-12-14-28(15-13-27)23-8-4-3-6-20(23)2/h3-4,6,8-9,11,16,18,21H,5,7,10,12-15,17H2,1-2H3
• InChIKey: YHWIDVRPQGHNRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-(1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-4-(2-methylphenyl)piperazine
• 别名: 7-methyl-2-({3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)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): 1.7021251
• LogD (pH = 7.4): 3.3406734
• Log P: 3.6926837
• 摩尔折射率: 126.2975 cm^3
• 极化性: 47.036663 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -5.15
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 3