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

• ChemBase编号: 330549
• 分子式: C18H23FN2O2
• 平均质量: 318.3858232
• 单一同位素质量: 318.17435621
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1C(C)CCCC1
• Canonical SMILES: COc1cc(ccc1F)c1nc(c(o1)C)CN1CCCCC1C
• InChI: InChI=1S/C18H23FN2O2/c1-12-6-4-5-9-21(12)11-16-13(2)23-18(20-16)14-7-8-15(19)17(10-14)22-3/h7-8,10,12H,4-6,9,11H2,1-3H3
• InChIKey: QJNSZYQPALCSCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.760043
• LogD (pH = 7.4): 2.5340793
• Log P: 3.4143093
• 摩尔折射率: 98.2796 cm^3
• 极化性: 34.204945 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 3.73
• LOG S: -3.26
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3