3-(1-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidin-3-yl)propan-1-ol

• ChemBase编号: 356098
• 分子式: C20H23F3N2O4
• 平均质量: 412.4028296
• 单一同位素质量: 412.16099189
• SMILES: c1(C(=O)N2CC(CCC2)CCCO)noc(c1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCCCC1CCCN(C1)C(=O)c1noc(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H23F3N2O4/c21-20(22,23)15-6-1-7-16(10-15)28-13-17-11-18(24-29-17)19(27)25-8-2-4-14(12-25)5-3-9-26/h1,6-7,10-11,14,26H,2-5,8-9,12-13H2
• InChIKey: ZZEAYDCZQXELJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidin-3-yl)propan-1-ol
• IUPAC传统名: 3-(1-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidin-3-yl)propan-1-ol
• 别名: 3-{1-[(5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolyl)carbonyl]-3-piperidinyl}-1-propanol

理论计算性质

JChem

• Acid pKa: 16.785685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.054083
• LogD (pH = 7.4): 3.054083
• Log P: 3.054083
• 摩尔折射率: 100.6711 cm^3
• 极化性: 37.112114 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -5.6
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7