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

• ChemBase编号: 762945
• 分子式: C21H27F2N3O2
• 平均质量: 391.4547864
• 单一同位素质量: 391.20713356
• SMILES: c1(nc(c(o1)C)CN1CC(CN2CCOCC2)CCC1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)c1oc(c(n1)CN1CCCC(C1)CN1CCOCC1)C)F
• InChI: InChI=1S/C21H27F2N3O2/c1-15-20(24-21(28-15)18-11-17(22)4-5-19(18)23)14-26-6-2-3-16(13-26)12-25-7-9-27-10-8-25/h4-5,11,16H,2-3,6-10,12-14H2,1H3
• InChIKey: SLFMSQGVJRUPSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7345244
• LogD (pH = 7.4): 1.6758935
• Log P: 2.7582045
• 摩尔折射率: 114.7168 cm^3
• 极化性: 40.242252 Å^3
• 极化表面积: 41.74 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: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -2.37
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5