1-{2-[1-(2,6-difluoro-4-methoxybenzoyl)piperidin-2-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 707136
• 分子式: C19H24F2N2O3
• 平均质量: 366.4022664
• 单一同位素质量: 366.17549908
• SMILES: C(=O)(c1c(cc(cc1F)OC)F)N1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: COc1cc(F)c(c(c1)F)C(=O)N1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C19H24F2N2O3/c1-26-14-11-15(20)18(16(21)12-14)19(25)23-9-3-2-5-13(23)7-10-22-8-4-6-17(22)24/h11-13H,2-10H2,1H3
• InChIKey: KSTGJCOSPTYQPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(2,6-difluoro-4-methoxybenzoyl)piperidin-2-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[1-(2,6-difluoro-4-methoxybenzoyl)piperidin-2-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{2-[1-(2,6-difluoro-4-methoxybenzoyl)-2-piperidinyl]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8416055
• LogD (pH = 7.4): 1.8416057
• Log P: 1.8416057
• 摩尔折射率: 93.689 cm^3
• 极化性: 35.14762 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.73
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5