5-[(2-fluoro-5-methoxyphenyl)methyl]-5-{3-oxo-3-[4-(pyridin-3-yloxy)piperidin-1-yl]propyl}pyrrolidin-2-one

• ChemBase编号: 343372
• 分子式: C25H30FN3O4
• 平均质量: 455.5218032
• 单一同位素质量: 455.22203468
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c(ccc(c2)OC)F)CCC(CC1)Oc1cnccc1
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)N1)CCC(=O)N1CCC(CC1)Oc1cccnc1)F
• InChI: InChI=1S/C25H30FN3O4/c1-32-20-4-5-22(26)18(15-20)16-25(10-6-23(30)28-25)11-7-24(31)29-13-8-19(9-14-29)33-21-3-2-12-27-17-21/h2-5,12,15,17,19H,6-11,13-14,16H2,1H3,(H,28,30)
• InChIKey: ZZBDXHPPANLUCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.420561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4124554
• LogD (pH = 7.4): 1.479749
• Log P: 1.480697
• 摩尔折射率: 120.8468 cm^3
• 极化性: 46.819164 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.83
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7