2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide

• ChemBase编号: 416774
• 分子式: C24H29N5O4
• 平均质量: 451.51816
• 单一同位素质量: 451.22195443
• SMILES: c12n(cc(n1)CNC(=O)CC1N(Cc3c(c(OC)ccc3)OC)CCNC1=O)ccc(c2)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)NCc1cn2c(n1)cc(cc2)C
• InChI: InChI=1S/C24H29N5O4/c1-16-7-9-29-15-18(27-21(29)11-16)13-26-22(30)12-19-24(31)25-8-10-28(19)14-17-5-4-6-20(32-2)23(17)33-3/h4-7,9,11,15,19H,8,10,12-14H2,1-3H3,(H,25,31)(H,26,30)
• InChIKey: NDKLKMGGRFWRGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• 别名: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 2
• Log P: 2.04
• LOG S: -2.01
• 极化表面积: 97.2 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.54681
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.11827556
• LogD (pH = 7.4): 0.74909705
• Log P: 0.77184767
• 摩尔折射率: 124.6198 cm^3
• 极化性: 47.64199 Å^3
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 8