1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-(pyridin-3-yloxy)ethan-1-one

• ChemBase编号: 610293
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(C(=O)COc2cnccc2)CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)COc1cccnc1
• InChI: InChI=1S/C18H22N4O2/c1-15-4-2-7-20-17(15)13-21-8-10-22(11-9-21)18(23)14-24-16-5-3-6-19-12-16/h2-7,12H,8-11,13-14H2,1H3
• InChIKey: UMBJXWXFFODYIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-(pyridin-3-yloxy)ethan-1-one
• IUPAC传统名: 1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-(pyridin-3-yloxy)ethanone
• 别名: 1-[(3-methylpyridin-2-yl)methyl]-4-[(pyridin-3-yloxy)acetyl]piperazine

理论计算性质

JChem

• Acid pKa: 16.560497
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.106467396
• LogD (pH = 7.4): 0.6527494
• Log P: 0.6651085
• 摩尔折射率: 91.0893 cm^3
• 极化性: 35.46315 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 0.41
• LOG S: -0.63
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5