1-(6-hydroxy-1,4-oxazepan-4-yl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 497339
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: N1(C(=O)CN2CCN(c3ncccn3)CC2)CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C15H23N5O3/c21-13-10-20(8-9-23-12-13)14(22)11-18-4-6-19(7-5-18)15-16-2-1-3-17-15/h1-3,13,21H,4-12H2
• InChIKey: JCTYLRKYRVPICL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: 4-[(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.07893
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5700812
• LogD (pH = 7.4): -1.059354
• Log P: -1.0467577
• 摩尔折射率: 85.8842 cm^3
• 极化性: 32.588234 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.85
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 3