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

• ChemBase编号: 792778
• 分子式: C19H24F2N2O2
• 平均质量: 350.4028664
• 单一同位素质量: 350.18058446
• SMILES: c1(nc(c(o1)C)CN1C(CCCO)CCCC1)c1c(cc(cc1)F)F
• Canonical SMILES: OCCCC1CCCCN1Cc1nc(oc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C19H24F2N2O2/c1-13-18(12-23-9-3-2-5-15(23)6-4-10-24)22-19(25-13)16-8-7-14(20)11-17(16)21/h7-8,11,15,24H,2-6,9-10,12H2,1H3
• InChIKey: WYEGTGUTQRERGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6024795
• LogD (pH = 7.4): 2.376606
• Log P: 3.245095
• 摩尔折射率: 103.0865 cm^3
• 极化性: 35.689846 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.64
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6