N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 485548
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c12n(cc(n1)CNC(=O)CC1N(Cc3c(C)cccc3)CCNC1=O)cccc2C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C)NCc1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C23H27N5O2/c1-16-6-3-4-8-18(16)14-27-11-9-24-23(30)20(27)12-21(29)25-13-19-15-28-10-5-7-17(2)22(28)26-19/h3-8,10,15,20H,9,11-14H2,1-2H3,(H,24,30)(H,25,29)
• InChIKey: FMBHRXZKSIJKKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: 2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.90246
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.31362283
• LogD (pH = 7.4): 1.4806058
• Log P: 1.6006116
• 摩尔折射率: 116.7346 cm^3
• 极化性: 44.35052 Å^3
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.83
• LOG S: -2.55
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 6