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

• ChemBase编号: 327865
• 分子式: C22H29FN2O4
• 平均质量: 404.4750632
• 单一同位素质量: 404.21113564
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c(cc(cc2)OC)F)CC(C(=O)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)N2CCCC(C2)C(=O)C)CCC(=O)N1
• InChI: InChI=1S/C22H29FN2O4/c1-15(26)17-4-3-11-25(14-17)21(28)8-10-22(9-7-20(27)24-22)13-16-5-6-18(29-2)12-19(16)23/h5-6,12,17H,3-4,7-11,13-14H2,1-2H3,(H,24,27)
• InChIKey: RBCOPJIZSDLEIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.581806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6048014
• LogD (pH = 7.4): 1.6048017
• Log P: 1.6048019
• 摩尔折射率: 106.7985 cm^3
• 极化性: 41.216442 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.19
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6