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

• ChemBase编号: 509750
• 分子式: C29H33N3O2S
• 平均质量: 487.65622
• 单一同位素质量: 487.22934831
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(c3ccccc3)cc2)CCN(Cc2sccc2)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCN(CC1)Cc1cccs1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H33N3O2S/c33-27-12-14-29(30-27,21-23-8-10-25(11-9-23)24-5-2-1-3-6-24)15-13-28(34)32-18-16-31(17-19-32)22-26-7-4-20-35-26/h1-11,20H,12-19,21-22H2,(H,30,33)
• InChIKey: HIAUKWCFUHHXDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.470325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7081969
• LogD (pH = 7.4): 4.0544853
• Log P: 4.192827
• 摩尔折射率: 141.0287 cm^3
• 极化性: 55.959396 Å^3

Provided by Chembridge

• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 1
• Log P: 4.87
• LOG S: -3.74