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

• ChemBase编号: 636494
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: N1(c2ncccc2C)CCN(C(=O)COc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)COc1cccnc1
• InChI: InChI=1S/C17H20N4O2/c1-14-4-2-7-19-17(14)21-10-8-20(9-11-21)16(22)13-23-15-5-3-6-18-12-15/h2-7,12H,8-11,13H2,1H3
• InChIKey: QXLVVWHLLWQFQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.560226
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.11993082
• LogD (pH = 7.4): 1.228765
• Log P: 1.3447412
• 摩尔折射率: 87.8109 cm^3
• 极化性: 33.2437 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: 4
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.13
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4