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

• ChemBase编号: 333536
• 分子式: C26H30F2N2O4
• 平均质量: 472.5242064
• 单一同位素质量: 472.21736389
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)F)OC)CCC(Oc2cc(F)ccc2)CC1
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N1)CCC(=O)N1CCC(CC1)Oc1cccc(c1)F
• InChI: InChI=1S/C26H30F2N2O4/c1-33-23-15-18(5-6-22(23)28)17-26(11-7-24(31)29-26)12-8-25(32)30-13-9-20(10-14-30)34-21-4-2-3-19(27)16-21/h2-6,15-16,20H,7-14,17H2,1H3,(H,29,31)
• InChIKey: FSBOILKEMSTPJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.445463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.841071
• LogD (pH = 7.4): 2.8410711
• Log P: 2.8410714
• 摩尔折射率: 123.2201 cm^3
• 极化性: 47.405785 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: 2.87
• LOG S: -4.15
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7