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

• ChemBase编号: 335806
• 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)Cc2c(cc(cc2)OC)F)CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)N2CCC(CC2)Oc2ccc(cc2)F)CCC(=O)N1
• InChI: InChI=1S/C26H30F2N2O4/c1-33-22-5-2-18(23(28)16-22)17-26(12-8-24(31)29-26)13-9-25(32)30-14-10-21(11-15-30)34-20-6-3-19(27)4-7-20/h2-7,16,21H,8-15,17H2,1H3,(H,29,31)
• InChIKey: BHPKBHPDOOGGOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.453149
• 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: 47.40516 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: 3.07
• LOG S: -3.91
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7