1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine

• ChemBase编号: 446702
• 分子式: C18H21FN2O2
• 平均质量: 316.3699432
• 单一同位素质量: 316.15870614
• SMILES: c1(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H21FN2O2/c1-2-16-17(20-12-23-16)18(22)21-9-7-14(8-10-21)11-13-3-5-15(19)6-4-13/h3-6,12,14H,2,7-11H2,1H3
• InChIKey: NRKFPBFDUXVHLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine
• IUPAC传统名: 1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine
• 别名: 1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-4-(4-fluorobenzyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1795235
• LogD (pH = 7.4): 3.1795235
• Log P: 3.1795235
• 摩尔折射率: 86.5439 cm^3
• 极化性: 32.284817 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.53
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4