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

• ChemBase编号: 336624
• 分子式: C19H23F3N2O2
• 平均质量: 368.3933296
• 单一同位素质量: 368.17116265
• SMILES: n1c(cc(o1)CC1(CCN(CC1)CCCC(F)(F)F)O)c1ccccc1
• Canonical SMILES: FC(CCCN1CCC(CC1)(O)Cc1onc(c1)c1ccccc1)(F)F
• InChI: InChI=1S/C19H23F3N2O2/c20-19(21,22)7-4-10-24-11-8-18(25,9-12-24)14-16-13-17(23-26-16)15-5-2-1-3-6-15/h1-3,5-6,13,25H,4,7-12,14H2
• InChIKey: GYGHUMJJOHDOCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2936325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5173741
• LogD (pH = 7.4): 2.2875235
• Log P: 3.0481133
• 摩尔折射率: 93.8206 cm^3
• 极化性: 36.171036 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -4.58
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6