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

• ChemBase编号: 742054
• 分子式: C21H25F3N2O3
• 平均质量: 410.4300096
• 单一同位素质量: 410.18172733
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N2O3/c1-3-28-19(27)12-17-9-4-5-10-26(17)13-18-14(2)29-20(25-18)15-7-6-8-16(11-15)21(22,23)24/h6-8,11,17H,3-5,9-10,12-13H2,1-2H3
• InChIKey: BWDOZHNZHDBRPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9287784
• LogD (pH = 7.4): 3.6502202
• Log P: 4.1680174
• 摩尔折射率: 113.1268 cm^3
• 极化性: 39.370083 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.87
• LOG S: -5.13
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5