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

• ChemBase编号: 528208
• 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)CN1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N2O3/c1-12-15(11-24-9-4-3-8-16(24)18(25)26-2)23-17(27-12)13-6-5-7-14(10-13)19(20,21)22/h5-7,10,16H,3-4,8-9,11H2,1-2H3
• InChIKey: CDTKTXWWGWVQID-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-2-carboxylate
• IUPAC传统名: methyl 1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine-2-carboxylate
• 别名: methyl 1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.259206
• LogD (pH = 7.4): 3.7159421
• Log P: 3.7263856
• 摩尔折射率: 103.7539 cm^3
• 极化性: 35.725586 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: 4.03
• LOG S: -4.44
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4