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

• ChemBase编号: 592962
• 分子式: C20H24F3N3O3
• 平均质量: 411.4180696
• 单一同位素质量: 411.1769763
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H24F3N3O3/c1-2-28-19(27)12-16-8-3-4-9-26(16)13-18-24-17(25-29-18)11-14-6-5-7-15(10-14)20(21,22)23/h5-7,10,16H,2-4,8-9,11-13H2,1H3
• InChIKey: KIWJOBVYQQPLPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7374678
• LogD (pH = 7.4): 3.989382
• Log P: 4.095095
• 摩尔折射率: 101.9777 cm^3
• 极化性: 37.920353 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.04
• LOG S: -4.46
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6