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

• ChemBase编号: 541805
• 分子式: C19H21F3N2O3
• 平均质量: 382.3768496
• 单一同位素质量: 382.1504272
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N2O3/c1-12-16(11-24-9-7-14(8-10-24)18(25)26-2)23-17(27-12)13-3-5-15(6-4-13)19(20,21)22/h3-6,14H,7-11H2,1-2H3
• InChIKey: CPLSBGKISYPKMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine-4-carboxylate
• 别名: methyl 1-({5-methyl-2-[4-(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): 1.609687
• LogD (pH = 7.4): 3.0669942
• Log P: 3.2591906
• 摩尔折射率: 104.1639 cm^3
• 极化性: 35.724674 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: -4.79
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4