1-(4-fluoro-3-methylbenzoyl)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 590580
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c1(nc(no1)CCOC)C1N(C(=O)c2cc(c(cc2)F)C)CCCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCCN1C(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C18H22FN3O3/c1-12-11-13(6-7-14(12)19)18(23)22-9-4-3-5-15(22)17-20-16(21-25-17)8-10-24-2/h6-7,11,15H,3-5,8-10H2,1-2H3
• InChIKey: IGLXKXYCFBMIBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluoro-3-methylbenzoyl)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 1-(4-fluoro-3-methylbenzoyl)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine
• 别名: 1-(4-fluoro-3-methylbenzoyl)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.024722
• LogD (pH = 7.4): 3.024722
• Log P: 3.024722
• 摩尔折射率: 92.4076 cm^3
• 极化性: 34.001774 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 1.25
• LOG S: -2.8
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5