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

• ChemBase编号: 436523
• 分子式: C19H21F3N2O3
• 平均质量: 382.3768496
• 单一同位素质量: 382.1504272
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N2O3/c1-12-16(11-24-8-6-13(7-9-24)18(25)26-2)23-17(27-12)14-4-3-5-15(10-14)19(20,21)22/h3-5,10,13H,6-9,11H2,1-2H3
• InChIKey: UYEIYNUSBRHSNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6244165
• LogD (pH = 7.4): 3.0723958
• Log P: 3.2591906
• 摩尔折射率: 104.1639 cm^3
• 极化性: 35.72559 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.8
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4