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

• ChemBase编号: 350367
• 分子式: C25H30FN3O3
• 平均质量: 439.5224032
• 单一同位素质量: 439.22712006
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c(ccc(c2)OC)F)C(c2ncccc2)CCCC1
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)N1)CCC(=O)N1CCCCC1c1ccccn1)F
• InChI: InChI=1S/C25H30FN3O3/c1-32-19-8-9-20(26)18(16-19)17-25(12-10-23(30)28-25)13-11-24(31)29-15-5-3-7-22(29)21-6-2-4-14-27-21/h2,4,6,8-9,14,16,22H,3,5,7,10-13,15,17H2,1H3,(H,28,30)
• InChIKey: GBLQKQRTZSTEHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.455042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6824791
• LogD (pH = 7.4): 2.69657
• Log P: 2.6967533
• 摩尔折射率: 118.8403 cm^3
• 极化性: 46.112038 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.96
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6