1-{1-oxo-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propan-2-yl}pyrrolidin-2-one

• ChemBase编号: 757295
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: N1(C(C(=O)N2CCC(Oc3ncccn3)CC2)C)C(=O)CCC1
• Canonical SMILES: O=C(C(N1CCCC1=O)C)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C16H22N4O3/c1-12(20-9-2-4-14(20)21)15(22)19-10-5-13(6-11-19)23-16-17-7-3-8-18-16/h3,7-8,12-13H,2,4-6,9-11H2,1H3
• InChIKey: ISLVEAWQWXZXOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-oxo-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propan-2-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-oxo-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propan-2-yl}pyrrolidin-2-one
• 别名: 1-{1-methyl-2-oxo-2-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.26129958
• LogD (pH = 7.4): -0.26128942
• Log P: -0.2612893
• 摩尔折射率: 83.9432 cm^3
• 极化性: 32.338924 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 0.09
• LOG S: -2.91
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4