5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-(2-methyl-4-phenylpiperazin-1-yl)-3-oxopropyl]pyrrolidin-2-one

• ChemBase编号: 315293
• 分子式: C26H32FN3O3
• 平均质量: 453.5489832
• 单一同位素质量: 453.24277012
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c(cc(cc2)OC)F)C(CN(CC1)c1ccccc1)C
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)N2CCN(CC2C)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C26H32FN3O3/c1-19-18-29(21-6-4-3-5-7-21)14-15-30(19)25(32)11-13-26(12-10-24(31)28-26)17-20-8-9-22(33-2)16-23(20)27/h3-9,16,19H,10-15,17-18H2,1-2H3,(H,28,31)
• InChIKey: KVBUZENYGXGQAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-(2-methyl-4-phenylpiperazin-1-yl)-3-oxopropyl]pyrrolidin-2-one
• IUPAC传统名: 5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-(2-methyl-4-phenylpiperazin-1-yl)-3-oxopropyl]pyrrolidin-2-one
• 别名: 5-(2-fluoro-4-methoxybenzyl)-5-[3-(2-methyl-4-phenyl-1-piperazinyl)-3-oxopropyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.577687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.195662
• LogD (pH = 7.4): 3.2009056
• Log P: 3.200973
• 摩尔折射率: 125.9869 cm^3
• 极化性: 48.145813 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.13
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6