4-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 752461
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)CN(C(=O)COc2c(nc(cc2)C)CC)CC1)Cc1ccc(cc1)C
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C22H27N3O3/c1-4-19-20(10-7-17(3)23-19)28-15-22(27)25-12-11-24(21(26)14-25)13-18-8-5-16(2)6-9-18/h5-10H,4,11-15H2,1-3H3
• InChIKey: DSBOGQWZGRRFJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-{[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl}-1-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 16.486513
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2493838
• LogD (pH = 7.4): 1.8469553
• Log P: 1.8643335
• 摩尔折射率: 107.2594 cm^3
• 极化性: 41.416122 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.31
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6