1-[2-(2-ethoxypyridin-3-yl)pyridine-4-carbonyl]-4-methylpiperazine

• ChemBase编号: 763792
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(c2c(nccc2)OCC)ncc1
• Canonical SMILES: CCOc1ncccc1c1nccc(c1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C18H22N4O2/c1-3-24-17-15(5-4-7-20-17)16-13-14(6-8-19-16)18(23)22-11-9-21(2)10-12-22/h4-8,13H,3,9-12H2,1-2H3
• InChIKey: ZCGSPHIWYKCJFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-ethoxypyridin-3-yl)pyridine-4-carbonyl]-4-methylpiperazine
• IUPAC传统名: 1-[2-(2-ethoxypyridin-3-yl)pyridine-4-carbonyl]-4-methylpiperazine
• 别名: 2'-ethoxy-4-[(4-methylpiperazin-1-yl)carbonyl]-2,3'-bipyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.23991619
• LogD (pH = 7.4): 1.4223338
• Log P: 1.5096829
• 摩尔折射率: 92.9556 cm^3
• 极化性: 36.691986 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.08
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4