N-[1-(4-fluorophenyl)piperidin-4-yl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 550435
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: c1(c(c(on1)C)CO)C(=O)NC1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: OCc1c(C)onc1C(=O)NC1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3O3/c1-11-15(10-22)16(20-24-11)17(23)19-13-6-8-21(9-7-13)14-4-2-12(18)3-5-14/h2-5,13,22H,6-10H2,1H3,(H,19,23)
• InChIKey: IKJOJLPTKZKHMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)piperidin-4-yl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)piperidin-4-yl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[1-(4-fluorophenyl)piperidin-4-yl]-4-(hydroxymethyl)-5-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.393173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2250507
• LogD (pH = 7.4): 1.2899009
• Log P: 1.2907977
• 摩尔折射率: 89.2347 cm^3
• 极化性: 32.35229 Å^3
• 极化表面积: 78.6 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: 2
• Log P: 0.12
• LOG S: -3.04
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 4