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

• ChemBase编号: 406917
• 分子式: C27H34FN3O3
• 平均质量: 467.5755632
• 单一同位素质量: 467.25842018
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)F)OC)CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N2CCN(CC2)Cc2ccccc2C)CCC(=O)N1
• InChI: InChI=1S/C27H34FN3O3/c1-20-5-3-4-6-22(20)19-30-13-15-31(16-14-30)26(33)10-12-27(11-9-25(32)29-27)18-21-7-8-23(28)24(17-21)34-2/h3-8,17H,9-16,18-19H2,1-2H3,(H,29,32)
• InChIKey: HJLRUMCIUYHKHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.590933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3026097
• LogD (pH = 7.4): 2.8632088
• Log P: 3.1311724
• 摩尔折射率: 130.7234 cm^3
• 极化性: 50.285927 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: 3.78
• LOG S: -2.64
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7