2-phenoxy-1-{4-[4-(pyridin-3-yl)pyrimidin-2-yl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 576205
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(nc(c2cnccc2)ccn1)N1CCN(C(=O)COc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nccc(n1)c1cccnc1)COc1ccccc1
• InChI: InChI=1S/C21H21N5O2/c27-20(16-28-18-6-2-1-3-7-18)25-11-13-26(14-12-25)21-23-10-8-19(24-21)17-5-4-9-22-15-17/h1-10,15H,11-14,16H2
• InChIKey: NPOXDMYPNXSWMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-1-{4-[4-(pyridin-3-yl)pyrimidin-2-yl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-phenoxy-1-{4-[4-(pyridin-3-yl)pyrimidin-2-yl]piperazin-1-yl}ethanone
• 别名: 2-[4-(phenoxyacetyl)-1-piperazinyl]-4-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• LogD (pH = 5.5): 2.2180111
• LogD (pH = 7.4): 2.242564
• Log P: 2.242886
• 摩尔折射率: 105.9876 cm^3
• 极化性: 41.533455 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.56279
• 质子受体: 6
• 质子供体: 0

Provided by Chembridge

• Log P: 2.33
• LOG S: -3.52
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0