N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 858626
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: n12c(nc(c1)CCNC(=O)CC1N(Cc3cc(c(cc3)OC)C)CCNC1=O)cccc2
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCCc1nc2n(c1)cccc2
• InChI: InChI=1S/C24H29N5O3/c1-17-13-18(6-7-21(17)32-2)15-28-12-10-26-24(31)20(28)14-23(30)25-9-8-19-16-29-11-4-3-5-22(29)27-19/h3-7,11,13,16,20H,8-10,12,14-15H2,1-2H3,(H,25,30)(H,26,31)
• InChIKey: DXIHMKUSVDYJBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.886296
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.429817
• LogD (pH = 7.4): 1.106472
• Log P: 1.1665317
• 摩尔折射率: 122.856 cm^3
• 极化性: 46.95224 Å^3
• 极化表面积: 87.97 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: 6
• 质子供体: 2
• Log P: 2.25
• LOG S: -2.98
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 7