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

• ChemBase编号: 366058
• 分子式: C24H30FN3O3S
• 平均质量: 459.5767032
• 单一同位素质量: 459.19919106
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)F)OC)CCN(Cc2sccc2)CC1
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N2CCN(CC2)Cc2cccs2)CCC(=O)N1
• InChI: InChI=1S/C24H30FN3O3S/c1-31-21-15-18(4-5-20(21)25)16-24(8-6-22(29)26-24)9-7-23(30)28-12-10-27(11-13-28)17-19-3-2-14-32-19/h2-5,14-15H,6-13,16-17H2,1H3,(H,26,29)
• InChIKey: VHPGABDPRBZGOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.529083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0460021
• LogD (pH = 7.4): 2.3922904
• Log P: 2.5306323
• 摩尔折射率: 122.5721 cm^3
• 极化性: 47.215973 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -2.28
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7