5-[(2-fluoro-5-methoxyphenyl)methyl]-5-{3-[3-(methoxymethyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase编号: 663070
• 分子式: C22H31FN2O4
• 平均质量: 406.4909432
• 单一同位素质量: 406.2267857
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c(ccc(c2)OC)F)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)CCC1(CCC(=O)N1)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C22H31FN2O4/c1-28-15-16-4-3-11-25(14-16)21(27)8-10-22(9-7-20(26)24-22)13-17-12-18(29-2)5-6-19(17)23/h5-6,12,16H,3-4,7-11,13-15H2,1-2H3,(H,24,26)
• InChIKey: RXURPEWOLBBIGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.529084
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.509501
• LogD (pH = 7.4): 1.5095016
• Log P: 1.5095018
• 摩尔折射率: 108.2142 cm^3
• 极化性: 41.827446 Å^3
• 极化表面积: 67.87 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: 1.15
• LOG S: -2.28
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6