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

• ChemBase编号: 380026
• 分子式: C28H35FN2O4
• 平均质量: 482.5869032
• 单一同位素质量: 482.25808583
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c(cc(cc2)OC)F)CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)N2CCCC(C2)COc2cccc(c2)C)CCC(=O)N1
• InChI: InChI=1S/C28H35FN2O4/c1-20-5-3-7-24(15-20)35-19-21-6-4-14-31(18-21)27(33)11-13-28(12-10-26(32)30-28)17-22-8-9-23(34-2)16-25(22)29/h3,5,7-9,15-16,21H,4,6,10-14,17-19H2,1-2H3,(H,30,32)
• InChIKey: UHPUHLPEVHUYFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.510016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7139475
• LogD (pH = 7.4): 3.713948
• Log P: 3.7139482
• 摩尔折射率: 132.7641 cm^3
• 极化性: 51.290485 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -4.55
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8