1-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]piperidin-3-yl}pyrrolidin-2-one

• ChemBase编号: 377762
• 分子式: C17H22F2N2O2
• 平均质量: 324.3655864
• 单一同位素质量: 324.16493439
• SMILES: c1(c(c(ccc1OC)F)F)CN1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: COc1ccc(c(c1CN1CCCC(C1)N1CCCC1=O)F)F
• InChI: InChI=1S/C17H22F2N2O2/c1-23-15-7-6-14(18)17(19)13(15)11-20-8-2-4-12(10-20)21-9-3-5-16(21)22/h6-7,12H,2-5,8-11H2,1H3
• InChIKey: GAYDOIDWEGVUGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]piperidin-3-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]piperidin-3-yl}pyrrolidin-2-one
• 别名: 1-[1-(2,3-difluoro-6-methoxybenzyl)piperidin-3-yl]pyrrolidin-2-one

理论计算性质

JChem

• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9508043
• LogD (pH = 7.4): 1.9302653
• Log P: 1.9804815
• 摩尔折射率: 83.8935 cm^3
• 极化性: 31.92683 Å^3

Provided by Chembridge

• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.09