4-(2-ethoxypyridine-3-carbonyl)-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 646234
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C(=O)CN(C(=O)c2c(nccc2)OCC)CC1)c1c(C)cccc1
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C19H21N3O3/c1-3-25-18-15(8-6-10-20-18)19(24)21-11-12-22(17(23)13-21)16-9-5-4-7-14(16)2/h4-10H,3,11-13H2,1-2H3
• InChIKey: AZKYBRIRNIBJOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethoxypyridine-3-carbonyl)-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(2-ethoxypyridine-3-carbonyl)-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-[(2-ethoxy-3-pyridinyl)carbonyl]-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.290139
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9653491
• LogD (pH = 7.4): 1.965407
• Log P: 1.9654077
• 摩尔折射率: 94.8482 cm^3
• 极化性: 35.832798 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.33
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4