1-[(1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 667691
• 分子式: C21H25F2N3O2
• 平均质量: 389.4389064
• 单一同位素质量: 389.1914835
• SMILES: c1(nc(c(o1)C)CN1CC(CN2C(=O)CCC2)CCC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1oc(c(n1)CN1CCCC(C1)CN1CCCC1=O)C
• InChI: InChI=1S/C21H25F2N3O2/c1-14-19(24-21(28-14)17-7-6-16(22)10-18(17)23)13-25-8-2-4-15(11-25)12-26-9-3-5-20(26)27/h6-7,10,15H,2-5,8-9,11-13H2,1H3
• InChIKey: GTAATHNWHQBIGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one
• 别名: 1-[(1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-piperidinyl)methyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.22373143
• LogD (pH = 7.4): 1.9364316
• Log P: 2.4306023
• 摩尔折射率: 112.8088 cm^3
• 极化性: 39.25037 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -2.71
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5