2-{1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperidin-3-yl}propan-2-ol

• ChemBase编号: 545430
• 分子式: C19H23FN2O4
• 平均质量: 362.3953232
• 单一同位素质量: 362.16418545
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N1CC(C(O)(C)C)CCC1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N1CCCC(C1)C(O)(C)C
• InChI: InChI=1S/C19H23FN2O4/c1-19(2,24)13-5-4-8-22(10-13)18(23)16-11-26-17(21-16)12-25-15-7-3-6-14(20)9-15/h3,6-7,9,11,13,24H,4-5,8,10,12H2,1-2H3
• InChIKey: QDQLFDVAUBWBAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperidin-3-yl}propan-2-ol
• IUPAC传统名: 2-{1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperidin-3-yl}propan-2-ol
• 别名: 2-[1-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)piperidin-3-yl]propan-2-ol

理论计算性质

JChem

• Acid pKa: 15.027966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.899019
• LogD (pH = 7.4): 1.8990189
• Log P: 1.899019
• 摩尔折射率: 93.3869 cm^3
• 极化性: 35.63647 Å^3
• 极化表面积: 75.8 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: 1
• Log P: 0.22
• LOG S: -3.34
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 5