2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide

• ChemBase编号: 361742
• 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(cc(cc3)OC)OC)CCNC1=O)ccc(c2)C
• Canonical SMILES: COc1cc(OC)ccc1CN1CCNC(=O)C1CC(=O)NCc1cn2c(n1)cc(cc2)C
• InChI: InChI=1S/C24H29N5O4/c1-16-6-8-29-15-18(27-22(29)10-16)13-26-23(30)12-20-24(31)25-7-9-28(20)14-17-4-5-19(32-2)11-21(17)33-3/h4-6,8,10-11,15,20H,7,9,12-14H2,1-3H3,(H,25,31)(H,26,30)
• InChIKey: BAEYCPABQTWUOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• IUPAC传统名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• 别名: 2-[1-(2,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.468762
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.110113464
• LogD (pH = 7.4): 0.7493359
• Log P: 0.77184767
• 摩尔折射率: 124.6198 cm^3
• 极化性: 47.64048 Å^3
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.39
• LOG S: -2.13
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 6