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

• ChemBase编号: 361155
• 分子式: C24H29N5O4
• 平均质量: 451.51816
• 单一同位素质量: 451.22195443
• SMILES: n12c(nc(c1)CCNC(=O)CC1N(Cc3c(c(OC)ccc3)OC)CCNC1=O)cccc2
• Canonical SMILES: COc1cccc(c1OC)CN1CCNC(=O)C1CC(=O)NCCc1nc2n(c1)cccc2
• InChI: InChI=1S/C24H29N5O4/c1-32-20-7-5-6-17(23(20)33-2)15-28-13-11-26-24(31)19(28)14-22(30)25-10-9-18-16-29-12-4-3-8-21(29)27-18/h3-8,12,16,19H,9-11,13-15H2,1-2H3,(H,25,30)(H,26,31)
• InChIKey: SRCMTUIEOTWMLJ-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-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)acetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)acetamide
• 别名: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.808961
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6468805
• LogD (pH = 7.4): 0.46036065
• Log P: 0.495439
• 摩尔折射率: 124.278 cm^3
• 极化性: 47.71913 Å^3
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.49
• LOG S: -1.97
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 7