1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine

• ChemBase编号: 508032
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: n1c(onc1C)CC1CCN(Cc2c(cc(cc2)OC)F)CC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC(CC1)Cc1onc(n1)C
• InChI: InChI=1S/C17H22FN3O2/c1-12-19-17(23-20-12)9-13-5-7-21(8-6-13)11-14-3-4-15(22-2)10-16(14)18/h3-4,10,13H,5-9,11H2,1-2H3
• InChIKey: PMOKQQMHLBYHJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.75300705
• LogD (pH = 7.4): 2.417526
• Log P: 2.806061
• 摩尔折射率: 87.3328 cm^3
• 极化性: 32.61102 Å^3
• 极化表面积: 51.39 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: 2.09
• LOG S: -2.31
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5