N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 443108
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CC1N(Cc2ccc(cc2)C)CCNC1=O
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)CC1C(=O)NCCN1Cc1ccc(cc1)C
• InChI: InChI=1S/C21H27N5O2/c1-15-5-7-16(8-6-15)14-25-11-9-22-21(28)17(25)12-20(27)24-19-13-23-18-4-2-3-10-26(18)19/h5-8,13,17H,2-4,9-12,14H2,1H3,(H,22,28)(H,24,27)
• InChIKey: NCQVZWFIVAFBRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: 2-[1-(4-methylbenzyl)-3-oxopiperazin-2-yl]-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.584308
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.09616438
• LogD (pH = 7.4): 1.4327246
• Log P: 1.5016434
• 摩尔折射率: 108.3248 cm^3
• 极化性: 41.080284 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.6
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5