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

• ChemBase编号: 739262
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)CN(C(=O)COc2c(nc(cc2)C)CC)CC1)c1ccccc1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C20H23N3O3/c1-3-17-18(10-9-15(2)21-17)26-14-20(25)22-11-12-23(19(24)13-22)16-7-5-4-6-8-16/h4-10H,3,11-14H2,1-2H3
• InChIKey: KMSZRZGWQVEOPU-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-phenylpiperazin-2-one
• IUPAC传统名: 4-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-1-phenylpiperazin-2-one
• 别名: 4-{[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl}-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.272732
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6694477
• LogD (pH = 7.4): 1.2670193
• Log P: 1.2843975
• 摩尔折射率: 97.3832 cm^3
• 极化性: 37.80424 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 2.3
• LOG S: -3.74
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5