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

• ChemBase编号: 574217
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C19H24FN3O3/c1-2-25-19(24)12-15-8-5-6-10-23(15)13-18-21-17(22-26-18)11-14-7-3-4-9-16(14)20/h3-4,7,9,15H,2,5-6,8,10-13H2,1H3
• InChIKey: ANHCQZRVDHTXQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-2-yl]acetate
• IUPAC传统名: ethyl 2-[1-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-2-yl]acetate
• 别名: ethyl (1-{[3-(2-fluorobenzyl)-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): 2.042648
• LogD (pH = 7.4): 3.266056
• Log P: 3.363742
• 摩尔折射率: 96.2204 cm^3
• 极化性: 36.482716 Å^3
• 极化表面积: 68.46 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: 6
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.24
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6