1-{1-[(2,4-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase编号: 829150
• 分子式: C16H20F2N2O
• 平均质量: 294.3396064
• 单一同位素质量: 294.15436971
• SMILES: N1(C(=O)CCC1)C1CCN(Cc2c(cc(cc2)F)F)CC1
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C16H20F2N2O/c17-13-4-3-12(15(18)10-13)11-19-8-5-14(6-9-19)20-7-1-2-16(20)21/h3-4,10,14H,1-2,5-9,11H2
• InChIKey: MSRGJIVBAJETFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,4-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[(2,4-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-2-one
• 别名: 1-[1-(2,4-difluorobenzyl)piperidin-4-yl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.09128507
• LogD (pH = 7.4): 1.5098224
• Log P: 1.6807499
• 摩尔折射率: 77.6511 cm^3
• 极化性: 29.380783 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.86
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3