3-[(2-fluorophenyl)methyl]-1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperidine-3-carboxylic acid

• ChemBase编号: 355213
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: n1c(noc1C(C)C)N1CC(C(=O)O)(Cc2c(F)cccc2)CCC1
• Canonical SMILES: OC(=O)C1(CCCN(C1)c1noc(n1)C(C)C)Cc1ccccc1F
• InChI: InChI=1S/C18H22FN3O3/c1-12(2)15-20-17(21-25-15)22-9-5-8-18(11-22,16(23)24)10-13-6-3-4-7-14(13)19/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,23,24)
• InChIKey: CBFMUAXMWXYOET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)methyl]-1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-[(2-fluorophenyl)methyl]-1-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperidine-3-carboxylic acid
• 别名: 3-(2-fluorobenzyl)-1-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.5128455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2822938
• LogD (pH = 7.4): 1.5122184
• Log P: 4.3107953
• 摩尔折射率: 92.3321 cm^3
• 极化性: 34.038136 Å^3
• 极化表面积: 79.46 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: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.44
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5