(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol

• ChemBase编号: 355478
• 分子式: C23H25F3N2O2S
• 平均质量: 450.5170096
• 单一同位素质量: 450.15888371
• SMILES: n1c(oc(c1CN1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO)C)c1sccc1
• Canonical SMILES: OCC1(CCN(CC1)Cc1nc(oc1C)c1cccs1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H25F3N2O2S/c1-16-19(27-21(30-16)20-6-3-11-31-20)14-28-9-7-22(15-29,8-10-28)13-17-4-2-5-18(12-17)23(24,25)26/h2-6,11-12,29H,7-10,13-15H2,1H3
• InChIKey: PZSPKAHQKPDSKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• 别名: {1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.419095
• LogD (pH = 7.4): 4.1094217
• Log P: 4.5523677
• 摩尔折射率: 125.5392 cm^3
• 极化性: 43.70669 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: 4.64
• LOG S: -5.37
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6