1-(3-propylmorpholin-4-yl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 754816
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: C(=O)(N1C(COCC1)CCC)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: CCCC1COCCN1C(=O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H27N5O2/c1-2-4-15-14-24-12-11-22(15)16(23)13-20-7-9-21(10-8-20)17-18-5-3-6-19-17/h3,5-6,15H,2,4,7-14H2,1H3
• InChIKey: HMWCEETZVVIUAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-propylmorpholin-4-yl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-(3-propylmorpholin-4-yl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: 3-propyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.3040571
• LogD (pH = 7.4): 0.94795555
• Log P: 0.9672434
• 摩尔折射率: 93.4655 cm^3
• 极化性: 35.605106 Å^3
• 极化表面积: 61.8 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: 2.45
• LOG S: -3.72
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5