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

• ChemBase编号: 376570
• 分子式: C25H31FN4O3
• 平均质量: 454.5370432
• 单一同位素质量: 454.23801909
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c(cc(cc2)OC)F)CCN(Cc2cnccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)N2CCN(CC2)Cc2cccnc2)CCC(=O)N1
• InChI: InChI=1S/C25H31FN4O3/c1-33-21-5-4-20(22(26)15-21)16-25(8-6-23(31)28-25)9-7-24(32)30-13-11-29(12-14-30)18-19-3-2-10-27-17-19/h2-5,10,15,17H,6-9,11-14,16,18H2,1H3,(H,28,31)
• InChIKey: GSMJTMGNUCFJKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-fluoro-4-methoxyphenyl)methyl]-5-{3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl}pyrrolidin-2-one
• IUPAC传统名: 5-[(2-fluoro-4-methoxyphenyl)methyl]-5-{3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl}pyrrolidin-2-one
• 别名: 5-(2-fluoro-4-methoxybenzyl)-5-{3-oxo-3-[4-(3-pyridinylmethyl)-1-piperazinyl]propyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.550134
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4179449
• LogD (pH = 7.4): 1.3553421
• Log P: 1.4000785
• 摩尔折射率: 123.5253 cm^3
• 极化性: 47.640934 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -1.35
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7