5-{3-oxo-3-[4-(pyrimidin-2-yl)piperazin-1-yl]propyl}-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 485305
• 分子式: C28H31N5O2
• 平均质量: 469.57804
• 单一同位素质量: 469.24777526
• SMILES: c1(N2CCN(C(=O)CCC3(NC(=O)CC3)Cc3ccc(c4ccccc4)cc3)CC2)ncccn1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCN(CC1)c1ncccn1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H31N5O2/c34-25-11-13-28(31-25,21-22-7-9-24(10-8-22)23-5-2-1-3-6-23)14-12-26(35)32-17-19-33(20-18-32)27-29-15-4-16-30-27/h1-10,15-16H,11-14,17-21H2,(H,31,34)
• InChIKey: QZCMYOMGCXINCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-oxo-3-[4-(pyrimidin-2-yl)piperazin-1-yl]propyl}-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-{3-oxo-3-[4-(pyrimidin-2-yl)piperazin-1-yl]propyl}-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
• 别名: 5-(4-biphenylylmethyl)-5-{3-oxo-3-[4-(2-pyrimidinyl)-1-piperazinyl]propyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.2503805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1997485
• LogD (pH = 7.4): 3.2018416
• Log P: 3.2018683
• 摩尔折射率: 136.635 cm^3
• 极化性: 53.282677 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -4.57
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7