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

• ChemBase编号: 571604
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1Cc1nc(oc1C)c1ccc(c(c1)OC)F
• InChI: InChI=1S/C19H25FN2O3/c1-13-17(12-22-9-4-3-5-15(22)8-10-23)21-19(25-13)14-6-7-16(20)18(11-14)24-2/h6-7,11,15,23H,3-5,8-10,12H2,1-2H3
• InChIKey: QWRPIYYHCZPIHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.924108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1442739
• LogD (pH = 7.4): 1.6283209
• Log P: 2.427359
• 摩尔折射率: 104.6887 cm^3
• 极化性: 36.68071 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.01
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5