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

• ChemBase编号: 341927
• 分子式: C21H29FN2O3
• 平均质量: 376.4649632
• 单一同位素质量: 376.21622102
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)F)OC)CC(CCC1)C
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N2CCCC(C2)C)CCC(=O)N1
• InChI: InChI=1S/C21H29FN2O3/c1-15-4-3-11-24(14-15)20(26)8-10-21(9-7-19(25)23-21)13-16-5-6-17(22)18(12-16)27-2/h5-6,12,15H,3-4,7-11,13-14H2,1-2H3,(H,23,25)
• InChIKey: HUVZJNWBSHTSTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.674146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2614963
• LogD (pH = 7.4): 2.261497
• Log P: 2.2614973
• 摩尔折射率: 101.6331 cm^3
• 极化性: 39.271862 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.78
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5