(2R,6S)-1-[2-(4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-2,6-dimethylpiperidine

• ChemBase编号: 556689
• 分子式: C18H21FN2O3
• 平均质量: 332.3693432
• 单一同位素质量: 332.15362076
• SMILES: c1(C(=O)N2[C@H](CCC[C@H]2C)C)nc(oc1)COc1ccc(F)cc1
• Canonical SMILES: C[C@@H]1CCC[C@@H](N1C(=O)c1coc(n1)COc1ccc(cc1)F)C
• InChI: InChI=1S/C18H21FN2O3/c1-12-4-3-5-13(2)21(12)18(22)16-10-24-17(20-16)11-23-15-8-6-14(19)7-9-15/h6-10,12-13H,3-5,11H2,1-2H3/t12-,13+
• InChIKey: UHJACKOWMQBUPW-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-1-[2-(4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-2,6-dimethylpiperidine
• IUPAC传统名: (2R,6S)-1-[2-(4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-2,6-dimethylpiperidine
• 别名: (2R*,6S*)-1-({2-[(4-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-2,6-dimethylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0651665
• LogD (pH = 7.4): 3.0651665
• Log P: 3.0651665
• 摩尔折射率: 86.866 cm^3
• 极化性: 33.14143 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.78
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4