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

• ChemBase编号: 316924
• 分子式: C27H33FN2O5
• 平均质量: 484.5597232
• 单一同位素质量: 484.23735039
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c(cc(cc2)OC)F)CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C27H33FN2O5/c1-33-20-5-7-21(8-6-20)35-22-11-15-30(16-12-22)26(32)10-14-27(13-9-25(31)29-27)18-19-3-4-23(34-2)17-24(19)28/h3-8,17,22H,9-16,18H2,1-2H3,(H,29,31)
• InChIKey: HZWOZUKKEQXPMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.460765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5406976
• LogD (pH = 7.4): 2.5406978
• Log P: 2.5406983
• 摩尔折射率: 129.4669 cm^3
• 极化性: 50.22723 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.39
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7