2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-(4-methyl-3-phenylpiperazin-1-yl)ethan-1-one

• ChemBase编号: 412982
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(CC(N(CC1)C)c1ccccc1)C(=O)COc1c(nc(cc1)C)CC
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCN(C(C1)c1ccccc1)C
• InChI: InChI=1S/C21H27N3O2/c1-4-18-20(11-10-16(2)22-18)26-15-21(25)24-13-12-23(3)19(14-24)17-8-6-5-7-9-17/h5-11,19H,4,12-15H2,1-3H3
• InChIKey: ZOZYLUOYVJZRDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-(4-methyl-3-phenylpiperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-(4-methyl-3-phenylpiperazin-1-yl)ethanone
• 别名: 4-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-1-methyl-2-phenylpiperazine

理论计算性质

JChem

• Acid pKa: 16.554193
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.20385292
• LogD (pH = 7.4): 2.1530633
• Log P: 2.310931
• 摩尔折射率: 102.2073 cm^3
• 极化性: 39.969147 Å^3
• 极化表面积: 45.67 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: 3.01
• LOG S: -4.35
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5