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

• ChemBase编号: 468906
• 分子式: C17H20F2N2O2
• 平均质量: 322.3497064
• 单一同位素质量: 322.14928433
• SMILES: c1(nc(c(o1)C)CN1CC(O)(CCC1)C)c1c(c(F)ccc1)F
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)(C)O)c1cccc(c1F)F
• InChI: InChI=1S/C17H20F2N2O2/c1-11-14(9-21-8-4-7-17(2,22)10-21)20-16(23-11)12-5-3-6-13(18)15(12)19/h3,5-6,22H,4,7-10H2,1-2H3
• InChIKey: ICQRHMSHBXAMNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.686482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26708174
• LogD (pH = 7.4): 1.9878613
• Log P: 2.5037806
• 摩尔折射率: 93.6137 cm^3
• 极化性: 32.027885 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.51
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3