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

• ChemBase编号: 831640
• 分子式: C19H24F2N2O3
• 平均质量: 366.4022664
• 单一同位素质量: 366.17549908
• SMILES: c1(C(=O)N2CCC(CCN3C(=O)CCC3)CC2)c(cc(cc1F)OC)F
• Canonical SMILES: COc1cc(F)c(c(c1)F)C(=O)N1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C19H24F2N2O3/c1-26-14-11-15(20)18(16(21)12-14)19(25)23-9-5-13(6-10-23)4-8-22-7-2-3-17(22)24/h11-13H,2-10H2,1H3
• InChIKey: FINSQNGYGLIGOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(2,6-difluoro-4-methoxybenzoyl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[1-(2,6-difluoro-4-methoxybenzoyl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{2-[1-(2,6-difluoro-4-methoxybenzoyl)-4-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): 1.7068899
• LogD (pH = 7.4): 1.70689
• Log P: 1.70689
• 摩尔折射率: 93.9394 cm^3
• 极化性: 35.14765 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: 0.7
• LOG S: -2.47
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5