1-phenyl-3-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 677276
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C1(=O)C(C(=O)N2CCC(Oc3ncccn3)CC2)CCN1c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C20H22N4O3/c25-18(17-9-14-24(19(17)26)15-5-2-1-3-6-15)23-12-7-16(8-13-23)27-20-21-10-4-11-22-20/h1-6,10-11,16-17H,7-9,12-14H2
• InChIKey: IFHVUSQOGUMLQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-3-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-phenyl-3-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-phenyl-3-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]carbonyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.069189
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0845902
• LogD (pH = 7.4): 1.0845994
• Log P: 1.0846004
• 摩尔折射率: 99.434 cm^3
• 极化性: 38.203293 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: 1.26
• LOG S: -2.95
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4