1-[2-(4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-(methoxymethyl)piperidine

• ChemBase编号: 842669
• 分子式: C18H21FN2O4
• 平均质量: 348.3687432
• 单一同位素质量: 348.14853538
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)N1CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)C(=O)c1coc(n1)COc1ccc(cc1)F
• InChI: InChI=1S/C18H21FN2O4/c1-23-10-13-6-8-21(9-7-13)18(22)16-11-25-17(20-16)12-24-15-4-2-14(19)3-5-15/h2-5,11,13H,6-10,12H2,1H3
• InChIKey: UNQUDHUZVPSHKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.803437
• LogD (pH = 7.4): 1.803437
• Log P: 1.803437
• 摩尔折射率: 89.1799 cm^3
• 极化性: 33.878483 Å^3
• 极化表面积: 64.8 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: 0
• Log P: 0.95
• LOG S: -3.79
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5