3-(1,2-oxazinan-2-yl)-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 535581
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: N1(C(=O)CCN2OCCCC2)CCC(Oc2ncccn2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ncccn1)CCN1CCCCO1
• InChI: InChI=1S/C16H24N4O3/c21-15(6-12-20-9-1-2-13-22-20)19-10-4-14(5-11-19)23-16-17-7-3-8-18-16/h3,7-8,14H,1-2,4-6,9-13H2
• InChIKey: DSRNXTXQEAMRNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazinan-2-yl)-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(1,2-oxazinan-2-yl)-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propan-1-one
• 别名: 2-{3-oxo-3-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propyl}-1,2-oxazinane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.028708866
• LogD (pH = 7.4): -0.028083581
• Log P: -0.028075604
• 摩尔折射率: 85.4754 cm^3
• 极化性: 33.327297 Å^3
• 极化表面积: 67.79 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: 6
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.18
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5