5-[(4-fluoro-3-methoxyphenyl)methyl]-5-{3-[4-(2-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase编号: 369435
• 分子式: C27H32FN3O5
• 平均质量: 497.5584832
• 单一同位素质量: 497.23259936
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)F)OC)CC1
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N1)CCC(=O)N1CCN(CC1)C(=O)c1ccccc1OC
• InChI: InChI=1S/C27H32FN3O5/c1-35-22-6-4-3-5-20(22)26(34)31-15-13-30(14-16-31)25(33)10-12-27(11-9-24(32)29-27)18-19-7-8-21(28)23(17-19)36-2/h3-8,17H,9-16,18H2,1-2H3,(H,29,32)
• InChIKey: YTNBDGLDQUWQIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.40605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.816675
• LogD (pH = 7.4): 1.816675
• Log P: 1.8166753
• 摩尔折射率: 132.4745 cm^3
• 极化性: 50.57341 Å^3
• 极化表面积: 88.18 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: 2.44
• LOG S: -3.25
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6