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

• ChemBase编号: 412050
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCC(CC1)c1ccncc1)C
• InChI: InChI=1S/C22H24FN3O2/c1-15-20(25-22(28-15)18-3-4-19(23)21(13-18)27-2)14-26-11-7-17(8-12-26)16-5-9-24-10-6-16/h3-6,9-10,13,17H,7-8,11-12,14H2,1-2H3
• InChIKey: MTSQLRKWUFPROB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.65798515
• LogD (pH = 7.4): 2.531461
• Log P: 3.2008848
• 摩尔折射率: 116.3475 cm^3
• 极化性: 40.97811 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: 3.12
• LOG S: -4.11
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4