1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-amine

• ChemBase编号: 588134
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)N)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)CN1CCC(CC1)N
• InChI: InChI=1S/C17H22FN3O2/c1-11-16(10-21-7-5-12(19)6-8-21)20-17(23-11)14-4-3-13(22-2)9-15(14)18/h3-4,9,12H,5-8,10,19H2,1-2H3
• InChIKey: LFTNIGRUJPRCEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-amine
• IUPAC传统名: 1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-amine
• 别名: 1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8083258
• LogD (pH = 7.4): -1.412444
• Log P: 1.3585459
• 摩尔折射率: 97.1006 cm^3
• 极化性: 33.899727 Å^3
• 极化表面积: 64.52 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: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.07
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 4