5-{3-[4-(2-fluorophenoxy)piperidin-1-yl]-3-oxopropyl}-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 784943
• 分子式: C26H31FN2O4
• 平均质量: 454.5337432
• 单一同位素质量: 454.2267857
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(cc2)OC)CCC(Oc2c(F)cccc2)CC1
• Canonical SMILES: COc1ccc(cc1)CC1(CCC(=O)N2CCC(CC2)Oc2ccccc2F)CCC(=O)N1
• InChI: InChI=1S/C26H31FN2O4/c1-32-20-8-6-19(7-9-20)18-26(14-10-24(30)28-26)15-11-25(31)29-16-12-21(13-17-29)33-23-5-3-2-4-22(23)27/h2-9,21H,10-18H2,1H3,(H,28,30)
• InChIKey: WCDQHAOBYPKCON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.084335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.698369
• LogD (pH = 7.4): 2.6983693
• Log P: 2.6983695
• 摩尔折射率: 123.0037 cm^3
• 极化性: 47.69249 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: 2.58
• LOG S: -3.79
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7