5-ethyl-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 520249
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c1(C(=O)NC2CN(Cc3c(F)cccc3)CCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C18H22FN3O2/c1-2-16-17(20-12-24-16)18(23)21-14-7-5-9-22(11-14)10-13-6-3-4-8-15(13)19/h3-4,6,8,12,14H,2,5,7,9-11H2,1H3,(H,21,23)
• InChIKey: YMSNUZGFMCLUIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-ethyl-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1,3-oxazole-4-carboxamide
• 别名: 5-ethyl-N-[1-(2-fluorobenzyl)-3-piperidinyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.315979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0765561
• LogD (pH = 7.4): 2.3395133
• Log P: 2.4487717
• 摩尔折射率: 90.1035 cm^3
• 极化性: 33.88544 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.13
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4