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

• ChemBase编号: 492004
• 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(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C19H23FN2O4/c1-2-19(13-23)7-4-8-22(12-19)18(24)16-10-26-17(21-16)11-25-15-6-3-5-14(20)9-15/h3,5-6,9-10,23H,2,4,7-8,11-13H2,1H3
• InChIKey: CKWZPFCBFZXQBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1387875
• LogD (pH = 7.4): 2.1387875
• Log P: 2.1387875
• 摩尔折射率: 93.2738 cm^3
• 极化性: 35.636467 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.35
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6