1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-2-(1,3-thiazol-2-yl)piperidine

• ChemBase编号: 542401
• 分子式: C20H20F3N3OS
• 平均质量: 407.4525096
• 单一同位素质量: 407.12791794
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1C(c2nccs2)CCCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1c1nccs1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H20F3N3OS/c1-13-16(12-26-10-3-2-4-17(26)19-24-9-11-28-19)25-18(27-13)14-5-7-15(8-6-14)20(21,22)23/h5-9,11,17H,2-4,10,12H2,1H3
• InChIKey: UKDCUDBHCZPZPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-2-(1,3-thiazol-2-yl)piperidine
• IUPAC传统名: 1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-2-(1,3-thiazol-2-yl)piperidine
• 别名: 1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-2-(1,3-thiazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6176515
• LogD (pH = 7.4): 4.5184875
• Log P: 4.558941
• 摩尔折射率: 112.0482 cm^3
• 极化性: 38.604904 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.41
• LOG S: -5.37
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4