4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-(4,4,4-trifluorobutyl)piperidin-4-ol

• ChemBase编号: 616068
• 分子式: C20H25F3N2O3
• 平均质量: 398.4193096
• 单一同位素质量: 398.18172733
• SMILES: n1c(cc(o1)CC1(CCN(CC1)CCCC(F)(F)F)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)CCCC(F)(F)F
• InChI: InChI=1S/C20H25F3N2O3/c1-27-16-5-2-4-15(12-16)18-13-17(28-24-18)14-19(26)7-10-25(11-8-19)9-3-6-20(21,22)23/h2,4-5,12-13,26H,3,6-11,14H2,1H3
• InChIKey: QDYIZRMDOUMNQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-(4,4,4-trifluorobutyl)piperidin-4-ol
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-(4,4,4-trifluorobutyl)piperidin-4-ol
• 别名: 4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-1-(4,4,4-trifluorobutyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35991123
• LogD (pH = 7.4): 2.130045
• Log P: 2.8904421
• 摩尔折射率: 100.2838 cm^3
• 极化性: 38.7222 Å^3
• 极化表面积: 58.73 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: 2.08
• LOG S: -4.79
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6